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

• ChemBase编号: 671532
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(c1nc3c(c(c1)C)cccc3)C2)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C23H26N6O/c1-15-13-20(25-18-8-4-3-7-16(15)18)29-12-9-19-17(14-29)21(27-23(24-2)26-19)22(30)28-10-5-6-11-28/h3-4,7-8,13H,5-6,9-12,14H2,1-2H3,(H,24,26,27)
• InChIKey: NJGZZRXDWSCXHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.060713
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4275417
• LogD (pH = 7.4): 3.4008915
• Log P: 3.4587023
• 摩尔折射率: 119.9519 cm^3
• 极化性: 44.81484 Å^3
• 极化表面积: 74.25 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: 0.14
• LOG S: -3.56
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3