1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 600628
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCN(CC1)Cc1cccnc1)C)C(=O)C
• InChI: InChI=1S/C20H26N4O2/c1-14-18(15(2)22-19(14)16(3)25)20(26)24-9-5-8-23(10-11-24)13-17-6-4-7-21-12-17/h4,6-7,12,22H,5,8-11,13H2,1-3H3
• InChIKey: AKMPNHQWJWIABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1H-pyrrol-2-yl}ethanone
• 别名: 1-(3,5-dimethyl-4-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]carbonyl}-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.46897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16408892
• LogD (pH = 7.4): 0.8934994
• Log P: 0.9556337
• 摩尔折射率: 103.531 cm^3
• 极化性: 38.68115 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4