6-methyl-4-(pyridin-3-yl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 664406
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C22H21N5O2/c1-13-19(20(26-22(29)24-13)14-5-4-9-23-11-14)21(28)27-10-8-16-15-6-2-3-7-17(15)25-18(16)12-27/h2-7,9,11,20,25H,8,10,12H2,1H3,(H2,24,26,29)
• InChIKey: MXGWCYSLGIRUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(pyridin-3-yl)-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-methyl-6-(pyridin-3-yl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 6-methyl-4-pyridin-3-yl-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: 12.650711
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.64623266
• LogD (pH = 7.4): 0.709245
• Log P: 0.71012884
• 摩尔折射率: 110.2611 cm^3
• 极化性: 42.64343 Å^3
• 极化表面积: 90.12 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: 1.66
• LOG S: -2.14
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2