2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 535992
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(Cc1cnc([nH]c1=O)C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O2/c1-15-24-13-19(22(29)26-15)11-20(28)25-12-17-7-4-9-23-21(17)27-10-8-16-5-2-3-6-18(16)14-27/h2-7,9,13H,8,10-12,14H2,1H3,(H,25,28)(H,24,26,29)
• InChIKey: XWIXZEZYVBRMQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-methyl-4-oxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.235499
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7388971
• LogD (pH = 7.4): 1.3738712
• Log P: 1.4011906
• 摩尔折射率: 111.8121 cm^3
• 极化性: 41.783688 Å^3

Provided by Chembridge

• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.84