1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 405529
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c(n2c(n1)cccc2)CN1CCN(Cc2sccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCN(CC1)Cc1cccs1)cccc2)N1CCCC1
• InChI: InChI=1S/C23H29N5OS/c29-23(27-11-3-4-12-27)22-20(28-13-2-1-8-21(28)24-22)18-26-10-6-9-25(14-15-26)17-19-7-5-16-30-19/h1-2,5,7-8,13,16H,3-4,6,9-12,14-15,17-18H2
• InChIKey: JININNFMWKCWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 2-(1-pyrrolidinylcarbonyl)-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8643381
• LogD (pH = 7.4): 0.8200119
• Log P: 2.2550213
• 摩尔折射率: 122.8154 cm^3
• 极化性: 46.22062 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.62
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5