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

• ChemBase编号: 853995
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(nc2c(c1NCCCN1CC(O)CCC1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: OC1CCCN(C1)CCCNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-14(26)25-11-7-16-17(13-25)21-19(23(2)3)22-18(16)20-8-5-10-24-9-4-6-15(27)12-24/h15,27H,4-13H2,1-3H3,(H,20,21,22)
• InChIKey: MNRJRXVESJTMQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.886504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5515275
• LogD (pH = 7.4): -1.3688048
• Log P: 0.04751928
• 摩尔折射率: 109.5935 cm^3
• 极化性: 40.34783 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: 0.4
• LOG S: -2.29
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6