2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 706181
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(CC(=O)N2CCC(N3Cc4c(CC3)cccc4)CC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C22H29N5O/c1-15-20(16(2)25-22(23)24-15)13-21(28)26-11-8-19(9-12-26)27-10-7-17-5-3-4-6-18(17)14-27/h3-6,19H,7-14H2,1-2H3,(H2,23,24,25)
• InChIKey: HRVOUOUPKFXMLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
• 别名: 5-{2-[4-(3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1074295
• LogD (pH = 7.4): -0.31716526
• Log P: 1.2316614
• 摩尔折射率: 112.8482 cm^3
• 极化性: 42.409214 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.9
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 3