4,6-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 614941
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H20N4O2/c1-10-16(11(2)20-18(24)19-10)17(23)22-8-7-13-12-5-3-4-6-14(12)21-15(13)9-22/h3-6,10,21H,7-9H2,1-2H3,(H2,19,20,24)
• InChIKey: LATZWKQVZFEWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3,4-dihydro-1H-pyrimidin-2-one
• 别名: 4,6-dimethyl-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.74291
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.5601353
• LogD (pH = 7.4): 0.56013435
• Log P: 0.5601361
• 摩尔折射率: 92.554 cm^3
• 极化性: 35.79218 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.77
• LOG S: -3.08
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 1