N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 615167
• 分子式: C20H29N5
• 平均质量: 339.47776
• 单一同位素质量: 339.24229595
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(CC1)C1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H29N5/c1-14-10-15(2)24-20-18(14)19(22-13-23-20)21-11-16-8-9-25(12-16)17-6-4-3-5-7-17/h10,13,16-17H,3-9,11-12H2,1-2H3,(H,21,22,23,24)
• InChIKey: IODZKCBQKTUMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.880144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3627422
• LogD (pH = 7.4): 0.25627318
• Log P: 3.1280873
• 摩尔折射率: 104.9399 cm^3
• 极化性: 39.488304 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: 3.4
• LOG S: -3.57
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4