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

• ChemBase编号: 756440
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4630174
• LogD (pH = 7.4): 2.1879902
• Log P: 2.7954688
• 摩尔折射率: 106.0143 cm^3
• 极化性: 39.48795 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.79
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7