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

• ChemBase编号: 422828
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(nc2c(c1NCCCn1c(=O)cccc1C)CCNC2)N(C)C
• Canonical SMILES: CN(c1nc(NCCCn2c(C)cccc2=O)c2c(n1)CNCC2)C
• InChI: InChI=1S/C18H26N6O/c1-13-6-4-7-16(25)24(13)11-5-9-20-17-14-8-10-19-12-15(14)21-18(22-17)23(2)3/h4,6-7,19H,5,8-12H2,1-3H3,(H,20,21,22)
• InChIKey: DVFWNEOCFCSOPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4181064
• LogD (pH = 7.4): 0.3069143
• Log P: 0.91455567
• 摩尔折射率: 105.2971 cm^3
• 极化性: 37.311462 Å^3

Provided by Chembridge

• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.07