N-methyl-6-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine

• ChemBase编号: 746369
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2c(nc(n1)NC)CCN(C2)Cc1nc(ccc1)C)C(=O)N1CCCC1
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)Cc1cccc(n1)C
• InChI: InChI=1S/C20H26N6O/c1-14-6-5-7-15(22-14)12-25-11-8-17-16(13-25)18(24-20(21-2)23-17)19(27)26-9-3-4-10-26/h5-7H,3-4,8-13H2,1-2H3,(H,21,23,24)
• InChIKey: FNFIKKJXZYCHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-[(6-methylpyridin-2-yl)methyl]-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-[(6-methyl-2-pyridinyl)methyl]-4-(1-pyrrolidinylcarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.061827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5852051
• LogD (pH = 7.4): 1.0123081
• Log P: 1.0216913
• 摩尔折射率: 106.7024 cm^3
• 极化性: 39.542442 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.13
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4