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

• ChemBase编号: 838674
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c12c(nc(nc1NCCC1N(CC(C)C)CCCC1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(CN1CCCCC1CCNc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C21H35N5O/c1-15(2)13-26-11-6-5-7-18(26)8-10-22-21-19-9-12-25(17(4)27)14-20(19)23-16(3)24-21/h15,18H,5-14H2,1-4H3,(H,22,23,24)
• InChIKey: MMLZJXZUCILPLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.350298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4478798
• LogD (pH = 7.4): -0.31751603
• Log P: 2.327606
• 摩尔折射率: 111.8962 cm^3
• 极化性: 42.175648 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.38
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6