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

• ChemBase编号: 727056
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: c12c(C(=O)N3CCCC3)nc(nc2CCN(c2nnc(c3c2cccc3)C)C1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)c1nnc(c2c1cccc2)C
• InChI: InChI=1S/C22H25N7O/c1-14-15-7-3-4-8-16(15)20(27-26-14)29-12-9-18-17(13-29)19(25-22(23-2)24-18)21(30)28-10-5-6-11-28/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,23,24,25)
• InChIKey: IYAOKLBLJAUGDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• IUPAC传统名: N-methyl-6-(4-methylphthalazin-1-yl)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-2-amine
• 别名: N-methyl-6-(4-methylphthalazin-1-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: 16.060709
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6433005
• LogD (pH = 7.4): 1.7101092
• Log P: 1.7110308
• 摩尔折射率: 119.7375 cm^3
• 极化性: 43.92837 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.49
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 3