2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 779609
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(nc(nc2c1cccn2)C)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNc1nc(C)nc2c1cccn2
• InChI: InChI=1S/C21H25N5/c1-15-5-4-12-26(14-15)18-9-7-17(8-10-18)13-23-21-19-6-3-11-22-20(19)24-16(2)25-21/h3,6-11,15H,4-5,12-14H2,1-2H3,(H,22,23,24,25)
• InChIKey: TUSKLKBQDPIUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.504787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.053763
• LogD (pH = 7.4): 4.3777156
• Log P: 4.383898
• 摩尔折射率: 109.0029 cm^3
• 极化性: 40.299267 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: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -5.7
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4