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

• ChemBase编号: 509088
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CCO)C
• Canonical SMILES: OCCN(c1nc(nc2c1CCN(C2)C(=O)C)N(C)C)C
• InChI: InChI=1S/C14H23N5O2/c1-10(21)19-6-5-11-12(9-19)15-14(17(2)3)16-13(11)18(4)7-8-20/h20H,5-9H2,1-4H3
• InChIKey: XDTLLKNTKMMGDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.375395
• LogD (pH = 7.4): 0.12607847
• Log P: 0.13861622
• 摩尔折射率: 83.7326 cm^3
• 极化性: 30.362251 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4