N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 354305
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(c(cc2c1ccc(NC(=O)N1CCC(c3ncncc3C)CC1)c2)C)CC
• Canonical SMILES: CCn1c(C)cc2c1ccc(c2)NC(=O)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C22H27N5O/c1-4-27-16(3)11-18-12-19(5-6-20(18)27)25-22(28)26-9-7-17(8-10-26)21-15(2)13-23-14-24-21/h5-6,11-14,17H,4,7-10H2,1-3H3,(H,25,28)
• InChIKey: CQFYNKZYJGNNBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-2-methylindol-5-yl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide
• 别名: N-(1-ethyl-2-methyl-1H-indol-5-yl)-4-(5-methylpyrimidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.196697
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1945293
• LogD (pH = 7.4): 3.1945524
• Log P: 3.1945534
• 摩尔折射率: 113.3658 cm^3
• 极化性: 43.123547 Å^3
• 极化表面积: 63.05 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: 2.67
• LOG S: -4.23
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3