4-(dimethyl-1,2-oxazol-4-yl)-6-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 561689
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=C(NC(=O)NC1c1c(onc1C)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C1NC(=C(C(N1)c1c(C)noc1C)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H22N4O3/c1-11-17(18(22-20(26)21-11)16-12(2)23-27-13(16)3)19(25)24-9-8-14-6-4-5-7-15(14)10-24/h4-7,18H,8-10H2,1-3H3,(H2,21,22,26)
• InChIKey: DAVMDMTUIAXWMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazol-4-yl)-6-methyl-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(dimethyl-1,2-oxazol-4-yl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 5-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-4-(3,5-dimethylisoxazol-4-yl)-6-methyl-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.577228
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6044768
• LogD (pH = 7.4): 0.604512
• Log P: 0.604515
• 摩尔折射率: 102.6372 cm^3
• 极化性: 37.8789 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.61
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 2