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

• ChemBase编号: 448886
• 分子式: C23H22N4OS
• 平均质量: 402.51198
• 单一同位素质量: 402.15143234
• SMILES: c12C(N(C(=O)c3nc(sc3)C(C)C)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1csc(n1)C(C)C
• InChI: InChI=1S/C23H22N4OS/c1-14(2)22-26-19(13-29-22)23(28)27-12-10-16-15-7-3-4-8-17(15)25-20(16)21(27)18-9-5-6-11-24-18/h3-9,11,13-14,21,25H,10,12H2,1-2H3
• InChIKey: QSXNKTJNWZXWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(propan-2-yl)-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-isopropyl-1,3-thiazole-4-carbonyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]pyridine
• 别名: 2-[(2-isopropyl-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): 4.260343
• LogD (pH = 7.4): 4.2657523
• Log P: 4.265822
• 摩尔折射率: 113.9733 cm^3
• 极化性: 44.67122 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2