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

• ChemBase编号: 445062
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(nc2c(c1NCCN1C(CO)CCCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-14(27)25-10-7-16-17(12-25)21-19(23(2)3)22-18(16)20-8-11-24-9-5-4-6-15(24)13-26/h15,26H,4-13H2,1-3H3,(H,20,21,22)
• InChIKey: JQBZAMSZCZPRGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: [1-(2-{[7-acetyl-2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)piperidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.112622
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.578574
• LogD (pH = 7.4): -0.48797166
• Log P: 0.43212822
• 摩尔折射率: 109.3291 cm^3
• 极化性: 40.347805 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6