1-(1-methyl-1H-indole-3-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 668839
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2C(CN(c3ncccn3)CC2)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)C1CN(CCN1C(=O)c1cn(c2c1cccc2)C)c1ncccn1
• InChI: InChI=1S/C19H19N5O3/c1-22-11-14(13-5-2-3-6-15(13)22)17(25)24-10-9-23(12-16(24)18(26)27)19-20-7-4-8-21-19/h2-8,11,16H,9-10,12H2,1H3,(H,26,27)
• InChIKey: RMPDERKHBHPBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-indole-3-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-(1-methylindole-3-carbonyl)-4-(pyrimidin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-[(1-methyl-1H-indol-3-yl)carbonyl]-4-pyrimidin-2-ylpiperazine-2-carboxylic acid

理论计算性质

JChem

• LogD (pH = 5.5): -0.16156691
• LogD (pH = 7.4): -1.5798055
• Log P: 1.2401023
• 摩尔折射率: 99.9018 cm^3
• 极化性: 38.07924 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.814983
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 1.11
• LOG S: -2.81
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1