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

• ChemBase编号: 706126
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCN(c2ccncc2)CCC1
• Canonical SMILES: Cc1[nH]c(c(c1C(=O)N1CCCN(CC1)c1ccncc1)C)C(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-13-17(14(2)21-18(13)15(3)24)19(25)23-10-4-9-22(11-12-23)16-5-7-20-8-6-16/h5-8,21H,4,9-12H2,1-3H3
• InChIKey: XBEYOPKLBOPVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.469022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13929032
• LogD (pH = 7.4): 0.28458548
• Log P: 1.1222808
• 摩尔折射率: 99.4169 cm^3
• 极化性: 36.458454 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3