1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 605059
• 分子式: C19H24N4S
• 平均质量: 340.48566
• 单一同位素质量: 340.17216779
• SMILES: c1(nc(n2c1cccc2)C)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N4S/c1-16-20-18(19-7-2-3-10-23(16)19)15-22-9-5-8-21(11-12-22)14-17-6-4-13-24-17/h2-4,6-7,10,13H,5,8-9,11-12,14-15H2,1H3
• InChIKey: MKXVEQWNLCNVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)-4-(thiophen-2-ylmethyl)-1,4-diazepane
• 别名: 3-methyl-1-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}imidazo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3842573
• LogD (pH = 7.4): 0.22717461
• Log P: 2.1017728
• 摩尔折射率: 101.2159 cm^3
• 极化性: 39.190674 Å^3
• 极化表面积: 23.78 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.35
• 极化表面积: 23.78 Å^2
• 可自由旋转的化学键: 4