6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 525216
• 分子式: C18H13ClN4O2S
• 平均质量: 384.83942
• 单一同位素质量: 384.04477436
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C18H13ClN4O2S/c19-10-1-2-14-11(7-10)13-9-22(4-3-15(13)21-14)16(24)12-8-20-18-23(17(12)25)5-6-26-18/h1-2,5-8,21H,3-4,9H2
• InChIKey: MGCLOFKAJOQKNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 15.399248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2733343
• LogD (pH = 7.4): 2.2733343
• Log P: 2.2733343
• 摩尔折射率: 101.3066 cm^3
• 极化性: 39.38329 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: 0.53
• LOG S: -2.46
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 1