N-cyclohexyl-3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propanamide

• ChemBase编号: 746633
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H25N5O/c1-12-10-13(2)22-18-16(12)17(20-11-21-18)19-9-8-15(24)23-14-6-4-3-5-7-14/h10-11,14H,3-9H2,1-2H3,(H,23,24)(H,19,20,21,22)
• InChIKey: CCBPYRNUTUVPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propanamide
• 别名: N~1~-cyclohexyl-N~3~-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.348602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1644044
• LogD (pH = 7.4): 2.1752815
• Log P: 2.175422
• 摩尔折射率: 96.8735 cm^3
• 极化性: 36.201942 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 1.87
• LOG S: -3.19
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5