7-(2,3-dimethylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 464050
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)c1c(c(ccc1)C)C)CC2)N(C)C
• Canonical SMILES: CN(c1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc(c1C)C)C
• InChI: InChI=1S/C20H27N5O/c1-13-8-7-9-15(14(13)2)19(26)25-11-10-16-17(12-25)21-20(24(5)6)22-18(16)23(3)4/h7-9H,10-12H2,1-6H3
• InChIKey: ZOXBKKCXLMALSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dimethylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: 7-(2,3-dimethylbenzoyl)-N2,N2,N4,N4-tetramethyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: 7-(2,3-dimethylbenzoyl)-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.163062
• LogD (pH = 7.4): 3.6957672
• Log P: 3.7097354
• 摩尔折射率: 108.1932 cm^3
• 极化性: 38.924736 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.35
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3