6-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 544829
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1cc(=O)[nH]c(=O)[nH]1)C2C(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N4O3/c1-10(2)17-16-12(11-5-3-4-6-13(11)20-16)7-8-23(17)18(25)14-9-15(24)22-19(26)21-14/h3-6,9-10,17,20H,7-8H2,1-2H3,(H2,21,22,24,26)
• InChIKey: SQASLIZQHNRBRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-[(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.812465
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4997301
• LogD (pH = 7.4): 1.4836473
• Log P: 1.49994
• 摩尔折射率: 97.1908 cm^3
• 极化性: 37.709484 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.53
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 2