N2,N2-dimethyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 756440
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(nc2c(c1NCC1(CC1)COc1ccccc1)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCC2(CC2)COc2ccccc2)c2c(n1)CNCC2)C
• InChI: InChI=1S/C20H27N5O/c1-25(2)19-23-17-12-21-11-8-16(17)18(24-19)22-13-20(9-10-20)14-26-15-6-4-3-5-7-15/h3-7,21H,8-14H2,1-2H3,(H,22,23,24)
• InChIKey: CAHHSYOWQRFVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N4-{[1-(phenoxymethyl)cyclopropyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~4~-{[1-(phenoxymethyl)cyclopropyl]methyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4630174
• LogD (pH = 7.4): 2.1879902
• Log P: 2.7954688
• Molar Refractivity: 106.0143 cm^3
• Polarizability: 39.48795 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.54
• LOG S: -3.79
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 7