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

• ChemBase编号: 751640
• 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(c2cc(ncn2)CC)CC1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H27N5O/c1-5-17-12-18(24-13-23-17)26-8-10-27(11-9-26)22(28)21-16(4)19-14(2)6-7-15(3)20(19)25-21/h6-7,12-13,25H,5,8-11H2,1-4H3
• InChIKey: IJMKGOPHCHCJBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• 别名: 2-{[4-(6-ethyl-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): 3.620451
• LogD (pH = 7.4): 4.0612907
• Log P: 4.0713587
• 摩尔折射率: 113.7622 cm^3
• 极化性: 42.84946 Å^3
• 极化表面积: 65.12 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: 1.82
• LOG S: -3.51
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3