2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine

• ChemBase编号: 377935
• 分子式: C21H18N4OS
• 平均质量: 374.45882
• 单一同位素质量: 374.12013222
• SMILES: c12C(N(C(=O)c3nc(sc3)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H18N4OS/c1-13-23-18(12-27-13)21(26)25-11-9-15-14-6-2-3-7-16(14)24-19(15)20(25)17-8-4-5-10-22-17/h2-8,10,12,20,24H,9,11H2,1H3
• InChIKey: XXYAQEXIQDHZDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• IUPAC传统名: 2-[2-(2-methyl-1,3-thiazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0168197
• LogD (pH = 7.4): 3.0222301
• Log P: 3.0222998
• 摩尔折射率: 104.7719 cm^3
• 极化性: 40.98486 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.36
• LOG S: -6.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2