1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide

• ChemBase编号: 437169
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: c1(nc(nc2c1cccn2)C)NC1(C(=O)N)CCCC1
• Canonical SMILES: Cc1nc(NC2(CCCC2)C(=O)N)c2c(n1)nccc2
• InChI: InChI=1S/C14H17N5O/c1-9-17-11-10(5-4-8-16-11)12(18-9)19-14(13(15)20)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H2,15,20)(H,16,17,18,19)
• InChIKey: VDPOGYHSGUNZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide
• IUPAC传统名: 1-({2-methylpyrido[2,3-d]pyrimidin-4-yl}amino)cyclopentane-1-carboxamide
• 别名: 1-[(2-methylpyrido[2,3-d]pyrimidin-4-yl)amino]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.938552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.321074
• LogD (pH = 7.4): 1.3211265
• Log P: 1.3211273
• 摩尔折射率: 77.7079 cm^3
• 极化性: 28.91926 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.39
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 3