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

• ChemBase编号: 863111
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c(nc2c(c1NCCn1c(=O)nc(cc1C)C)CCNC2)N(C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H25N7O/c1-11-9-12(2)24(17(25)20-11)8-7-19-15-13-5-6-18-10-14(13)21-16(22-15)23(3)4/h9,18H,5-8,10H2,1-4H3,(H,19,21,22)
• InChIKey: MDGZQWCWNDJFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 19.788754
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8848107
• LogD (pH = 7.4): -0.15989144
• Log P: 0.44740272
• 摩尔折射率: 101.9417 cm^3
• 极化性: 36.45185 Å^3
• 极化表面积: 85.75 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.13
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5