1-[2-(dimethylamino)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 452657
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C20H28N6O/c1-6-15-7-8-16(21-11-15)12-25(5)19-17-9-10-26(14(2)27)13-18(17)22-20(23-19)24(3)4/h7-8,11H,6,9-10,12-13H2,1-5H3
• InChIKey: YBJNYGSEBIXXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(5-ethylpyridin-2-yl)methyl]-N~2~,N~2~,N~4~-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8366417
• LogD (pH = 7.4): 2.3626933
• Log P: 2.374981
• 摩尔折射率: 109.016 cm^3
• 极化性: 40.16235 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.95
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5