5-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase编号: 654432
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(ncnc1CN(C(=O)c1cnc(nc1)Nc1ccccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(C)C)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-26(2)18-16-8-9-27(12-17(16)23-13-24-18)19(28)14-10-21-20(22-11-14)25-15-6-4-3-5-7-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,22,25)
• InChIKey: UGYSTLXQRZVWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC传统名: 5-[4-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-N-phenylpyrimidin-2-amine
• 别名: 7-[(2-anilinopyrimidin-5-yl)carbonyl]-N,N-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.807695
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0704165
• LogD (pH = 7.4): 2.0909936
• Log P: 2.0912642
• 摩尔折射率: 108.8327 cm^3
• 极化性: 39.53065 Å^3
• 极化表面积: 87.14 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: 0.39
• LOG S: -2.27
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4