2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

• ChemBase编号: 785270
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cc2c3c([nH]c2cc1)CCCC3)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C20H22N4O3/c1-24-19(26)13(11-22-20(24)27)9-18(25)21-10-12-6-7-17-15(8-12)14-4-2-3-5-16(14)23-17/h6-8,11,23H,2-5,9-10H2,1H3,(H,21,25)(H,22,27)
• InChIKey: KIGRYAFIJXBTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2,3,4,9-tetrahydro-1H-carbazol-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.559217
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.3445752
• LogD (pH = 7.4): 1.3442814
• Log P: 1.3445789
• 摩尔折射率: 101.4212 cm^3
• 极化性: 39.3933 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.98
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 4