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

• ChemBase编号: 821365
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CCNCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCNCC1
• InChI: InChI=1S/C15H21N5/c1-10-7-11(2)20-15-13(10)14(18-9-19-15)17-8-12-3-5-16-6-4-12/h7,9,12,16H,3-6,8H2,1-2H3,(H,17,18,19,20)
• InChIKey: CZKCRNCUFJMXBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.959263
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.893764
• LogD (pH = 7.4): -1.4240478
• Log P: 1.3487809
• 摩尔折射率: 83.3308 cm^3
• 极化性: 31.000359 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 1.43
• LOG S: -1.39
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3