1-methyl-4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane

• ChemBase编号: 316053
• 分子式: C22H28N6OS
• 平均质量: 424.56232
• 单一同位素质量: 424.20453055
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2ncccc2)CCC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCCC1c1ccccn1)ccs2
• InChI: InChI=1S/C22H28N6OS/c1-25-9-5-11-26(13-12-25)21(29)20-19(28-14-15-30-22(28)24-20)16-27-10-4-7-18(27)17-6-2-3-8-23-17/h2-3,6,8,14-15,18H,4-5,7,9-13,16H2,1H3
• InChIKey: ZTFAVPAVCBQPOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-methyl-4-(5-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)-1,4-diazepane
• 别名: 6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-5-{[2-(2-pyridinyl)-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4779
• LogD (pH = 7.4): 0.97049206
• Log P: 1.4515971
• 摩尔折射率: 130.5677 cm^3
• 极化性: 45.363426 Å^3
• 极化表面积: 56.98 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.65
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 4