N,5,7-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 706875
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c12c(nc(cc2C)C)ncnc1N(CC1CN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(C1)CN(c1ncnc2c1c(C)cc(n2)C)C)C
• InChI: InChI=1S/C19H29N5/c1-13(2)9-24-7-6-16(11-24)10-23(5)19-17-14(3)8-15(4)22-18(17)20-12-21-19/h8,12-13,16H,6-7,9-11H2,1-5H3
• InChIKey: VSYXQAFOBBINCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N,5,7-trimethyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-N,5,7-trimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26118842
• LogD (pH = 7.4): 0.61683637
• Log P: 3.2083857
• 摩尔折射率: 101.9047 cm^3
• 极化性: 38.378082 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.17
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5