2-{2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine

• ChemBase编号: 648912
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: c12C(N(C(=O)c3sc(nc3)CN3CCCC3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C25H25N5OS/c31-25(21-15-27-22(32-21)16-29-12-5-6-13-29)30-14-10-18-17-7-1-2-8-19(17)28-23(18)24(30)20-9-3-4-11-26-20/h1-4,7-9,11,15,24,28H,5-6,10,12-14,16H2
• InChIKey: QOSNKWFYIZIAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC传统名: 2-{2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• 别名: 1-(2-pyridinyl)-2-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0113106
• LogD (pH = 7.4): 3.0134668
• Log P: 3.0661848
• 摩尔折射率: 125.898 cm^3
• 极化性: 49.23961 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.33
• LOG S: -5.09
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4