N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 480189
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: n1c(c2c(nc1N(C)C)CNCC2)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(c1nc2CNCCc2c(n1)N(Cc1n[nH]c2c1CCCCC2)C)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-21-16-11-20-10-9-14(16)18(22-19)26(3)12-17-13-7-5-4-6-8-15(13)23-24-17/h20H,4-12H2,1-3H3,(H,23,24)
• InChIKey: XNKIFNOIJCBSHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N2,N2,N4-trimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421458
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6649041
• LogD (pH = 7.4): 2.388469
• Log P: 2.9898214
• Molar Refractivity: 107.7669 cm^3
• Polarizability: 39.142437 Å^3
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.41
• LOG S: -3.7
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4