N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 718488
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(N2CCC(C(=O)N3Cc4c(CC3)cccc4)CC2)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-22-19-7-11-23-21(24-19)25-12-9-17(10-13-25)20(27)26-14-8-16-5-3-4-6-18(16)15-26/h3-7,11,17H,2,8-10,12-15H2,1H3,(H,22,23,24)
• InChIKey: RBMSULCZGIFOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-N-ethylpyrimidin-4-amine
• 别名: 2-[4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]-N-ethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5197951
• LogD (pH = 7.4): 2.5861635
• Log P: 2.7384908
• 摩尔折射率: 110.2725 cm^3
• 极化性: 40.409756 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.95
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4