5,7-dimethyl-N-[2-(piperidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 656289
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCN1CCCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCN1CCCCC1
• InChI: InChI=1S/C16H23N5/c1-12-10-13(2)20-16-14(12)15(18-11-19-16)17-6-9-21-7-4-3-5-8-21/h10-11H,3-9H2,1-2H3,(H,17,18,19,20)
• InChIKey: MWVSVXMGBJDXPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-[2-(piperidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-[2-(piperidin-1-yl)ethyl]pyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-(2-piperidin-1-ylethyl)pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.279276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92217016
• LogD (pH = 7.4): 0.7798272
• Log P: 2.1134326
• 摩尔折射率: 88.5175 cm^3
• 极化性: 32.844444 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.14
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4