N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 394470
• Molecular Formular: C19H29N7
• Molecular Mass: 355.48046
• Monoisotopic Mass: 355.24844396
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(n1)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C19H29N7/c1-25(2)19-21-15-9-11-20-10-8-14(15)18(22-19)26(3)12-17-13-6-4-5-7-16(13)23-24-17/h20H,4-12H2,1-3H3,(H,23,24)
• InChIKey: NWHQGJCXGRSKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2,N2,N4-trimethyl-N4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~,N~2~,N~4~-trimethyl-N~4~-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421288
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6634561
• LogD (pH = 7.4): 0.62098676
• Log P: 2.7822657
• Molar Refractivity: 107.8653 cm^3
• Polarizability: 39.06712 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: 3.25
• LOG S: -3.56
• Polar Surface Area: 72.97 Å^2
• Rotatable Bonds: 4