N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 586367
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCC1N(Cc2c(C1)cccc2)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCC1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H18N4O3/c1-20-9-11-5-3-2-4-10(11)6-12(20)8-17-15(22)13-7-14(21)19-16(23)18-13/h2-5,7,12H,6,8-9H2,1H3,(H,17,22)(H2,18,19,21,23)
• InChIKey: UBWKKXOBAMZFKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.845443
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0749002
• LogD (pH = 7.4): -0.4093891
• Log P: -0.18028703
• 摩尔折射率: 85.605 cm^3
• 极化性: 32.22328 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 0.01
• LOG S: -2.81
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 3