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

• ChemBase编号: 522958
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC(N1CCC(CC1)C)(C)C
• Canonical SMILES: CC1CCN(CC1)C(CNc1nc(C)nc2c1CCN(C2)C(=O)C)(C)C
• InChI: InChI=1S/C20H33N5O/c1-14-6-10-25(11-7-14)20(4,5)13-21-19-17-8-9-24(16(3)26)12-18(17)22-15(2)23-19/h14H,6-13H2,1-5H3,(H,21,22,23)
• InChIKey: GBDDDESHYDRQMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.112236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5748215
• LogD (pH = 7.4): 0.13231793
• Log P: 1.8433123
• 摩尔折射率: 107.222 cm^3
• 极化性: 40.33411 Å^3
• 极化表面积: 61.36 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: 2.52
• LOG S: -3.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4