5,7-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 640431
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H23N5/c1-11-9-12(2)20-16-14(11)15(18-10-19-16)17-7-6-13-5-4-8-21(13)3/h9-10,13H,4-8H2,1-3H3,(H,17,18,19,20)
• InChIKey: UPMSNBCUNVKBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.065659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5978521
• LogD (pH = 7.4): -0.28959316
• Log P: 1.7885907
• 摩尔折射率: 88.4521 cm^3
• 极化性: 32.84446 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.78
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4