N-(isoquinolin-5-ylmethyl)-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 705908
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H14N4O3/c1-20(15(22)13-7-14(21)19-16(23)18-13)9-11-4-2-3-10-8-17-6-5-12(10)11/h2-8H,9H2,1H3,(H2,18,19,21,23)
• InChIKey: BGDUDLREWZGRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N-methyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.813822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2007435
• LogD (pH = 7.4): -0.108841375
• Log P: -0.090977535
• 摩尔折射率: 83.7961 cm^3
• 极化性: 32.483932 Å^3
• 极化表面积: 91.4 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: 2
• Log P: -0.23
• LOG S: -2.58
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 3