N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase编号: 826656
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCCc1[nH]c(=O)cc(n1)C)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H24N4O2/c1-13-11-18(24)22-17(21-13)7-9-20-19(25)14(2)23-10-8-15-5-3-4-6-16(15)12-23/h3-6,11,14H,7-10,12H2,1-2H3,(H,20,25)(H,21,22,24)
• InChIKey: XBQALBMQJXZTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]propanamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.253772
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88470423
• LogD (pH = 7.4): 0.72231066
• Log P: 0.92267257
• 摩尔折射率: 98.5168 cm^3
• 极化性: 37.159515 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.27
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5