1-cyclopropanecarbonyl-N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 393054
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ncnc2c1c(C)cc(n2)C)C1CC1
• InChI: InChI=1S/C18H23N5O/c1-11-8-12(2)21-16-15(11)17(20-10-19-16)22-14-4-3-7-23(9-14)18(24)13-5-6-13/h8,10,13-14H,3-7,9H2,1-2H3,(H,19,20,21,22)
• InChIKey: PMKDBTJWQTVSSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.428568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7249559
• LogD (pH = 7.4): 1.7351894
• Log P: 1.7353215
• 摩尔折射率: 95.2571 cm^3
• 极化性: 35.474705 Å^3
• 极化表面积: 71.01 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: 1
• Log P: 1.26
• LOG S: -2.65
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3