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

• ChemBase编号: 754593
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ncnc2c1c(C)cc(n2)C)C1CC1
• InChI: InChI=1S/C19H25N5O/c1-12-8-13(2)23-18-16(12)17(21-11-22-18)20-9-14-4-3-7-24(10-14)19(25)15-5-6-15/h8,11,14-15H,3-7,9-10H2,1-2H3,(H,20,21,22,23)
• InChIKey: LINWRNMIKNAAII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.882189
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.769033
• LogD (pH = 7.4): 1.7799352
• Log P: 1.780076
• 摩尔折射率: 100.1971 cm^3
• 极化性: 37.315376 Å^3
• 极化表面积: 71.01 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: 1.57
• LOG S: -3.02
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4