6-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 329575
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C15H19N7OS/c1-10-13(22-8-9-24-15(22)18-10)14(23)17-5-3-12-20-19-11-2-4-16-6-7-21(11)12/h8-9,16H,2-7H2,1H3,(H,17,23)
• InChIKey: AIINOOQTLJCSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: 6-methyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.7733555
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2396784
• LogD (pH = 7.4): -2.7610135
• Log P: -1.2046518
• 摩尔折射率: 103.9686 cm^3
• 极化性: 33.887966 Å^3
• 极化表面积: 89.14 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 4