1-[2-(dimethylamino)-4-(methylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 463621
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: n1c(nc2c(c1NC)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C12H19N5O/c1-8(18)17-6-5-9-10(7-17)14-12(16(3)4)15-11(9)13-2/h5-7H2,1-4H3,(H,13,14,15)
• InChIKey: IEFFCMNKWMIFLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-(methylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-(methylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-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

Provided by Chembridge

• Log P: -0.1
• LOG S: -2.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 73.2055 cm^3
• 极化性: 26.04345 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4175463
• LogD (pH = 7.4): 0.17631842
• Log P: 0.19345249