6-(4-ethyl-5-methylpyrimidin-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 342746
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c1(ncc(c(n1)CC)C)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: CCc1nc(ncc1C)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C16H21N5O/c1-4-12-10(2)8-18-16(19-12)21-6-5-11-7-13(15(17)22)20(3)14(11)9-21/h7-8H,4-6,9H2,1-3H3,(H2,17,22)
• InChIKey: LVVDKBCPSHQUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethyl-5-methylpyrimidin-2-yl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-(4-ethyl-5-methylpyrimidin-2-yl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-(4-ethyl-5-methylpyrimidin-2-yl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.196289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9328486
• LogD (pH = 7.4): 1.9403604
• Log P: 1.9404571
• 摩尔折射率: 87.7676 cm^3
• 极化性: 31.673296 Å^3
• 极化表面积: 77.04 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: 2.64
• LOG S: -4.14
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 3