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

• ChemBase编号: 709230
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(nc2c(c1NCC1(CCN(CC1)C)O)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CN1CCC(CC1)(O)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-13(25)24-8-5-14-15(11-24)20-17(22(2)3)21-16(14)19-12-18(26)6-9-23(4)10-7-18/h26H,5-12H2,1-4H3,(H,19,20,21)
• InChIKey: NQVIKYSXTKTLAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.322586
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.1179366
• LogD (pH = 7.4): -1.8777263
• Log P: -0.5460747
• 摩尔折射率: 104.8385 cm^3
• 极化性: 38.511383 Å^3
• 极化表面积: 84.83 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: 5
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.35
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4