2-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase编号: 628245
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H27N5O/c1-13-6-7-14(2)19-18(13)16(4)20(25-19)22(28)27-10-8-26(9-11-27)21-15(3)17(5)23-12-24-21/h6-7,12,25H,8-11H2,1-5H3
• InChIKey: KCFKWAMHPHPXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• 别名: 2-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.19784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.423381
• LogD (pH = 7.4): 3.8738112
• Log P: 3.884244
• 摩尔折射率: 114.1765 cm^3
• 极化性: 42.772774 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: 1.74
• LOG S: -3.44
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2