3,5-dimethyl-2-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-indole

• ChemBase编号: 659032
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-14-5-6-17-16(13-14)15(2)18(23-17)19(26)24-9-4-10-25(12-11-24)20-21-7-3-8-22-20/h3,5-8,13,23H,4,9-12H2,1-2H3
• InChIKey: VJNFLYRXUYFHDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.746915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8681362
• LogD (pH = 7.4): 2.8702917
• Log P: 2.8703194
• 摩尔折射率: 104.0005 cm^3
• 极化性: 39.3239 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2