8-methyl-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 564030
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N1Cc2c([nH]c3c2cc(cc3)C)CC1
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C22H20N4O2/c1-13-3-4-18-15(9-13)17-12-25(7-6-19(17)24-18)21(27)16-11-23-20-10-14(2)5-8-26(20)22(16)28/h3-5,8-11,24H,6-7,12H2,1-2H3
• InChIKey: CPCQUOILQKXLQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-{8-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 8-methyl-3-{8-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 8-methyl-3-[(8-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.775794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0769243
• LogD (pH = 7.4): 2.0769248
• Log P: 2.0769248
• 摩尔折射率: 108.9388 cm^3
• 极化性: 41.465702 Å^3
• 极化表面积: 68.77 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.57
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1