N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 716462
• 分子式: C20H16ClN5
• 平均质量: 361.82754
• 单一同位素质量: 361.10942322
• SMILES: c1(nc(nc2c1cccn2)C)NC(c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(c1cccnc1)Nc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C20H16ClN5/c1-13-24-19-17(5-3-11-23-19)20(25-13)26-18(15-4-2-10-22-12-15)14-6-8-16(21)9-7-14/h2-12,18H,1H3,(H,23,24,25,26)
• InChIKey: RCKCHFQPNIKOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(4-chlorophenyl)(pyridin-3-yl)methyl]-2-methylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.2837105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0575466
• LogD (pH = 7.4): 4.12136
• Log P: 4.1222525
• 摩尔折射率: 104.8914 cm^3
• 极化性: 39.37011 Å^3
• 极化表面积: 63.59 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: 2.35
• LOG S: -3.76
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4