1-methyl-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 634233
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c12n(c(cc(n1)C(=O)N1Cc3n(c(cc3CC1)C(=O)N)C)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCc2c(C1)n(C)c(c2)C(=O)N
• InChI: InChI=1S/C18H21N7O2/c1-10(2)13-7-12(22-18-20-9-21-25(13)18)17(27)24-5-4-11-6-14(16(19)26)23(3)15(11)8-24/h6-7,9-10H,4-5,8H2,1-3H3,(H2,19,26)
• InChIKey: HITMDDHFSULALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: 6-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: 6-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.119245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74201536
• LogD (pH = 7.4): 0.74201626
• Log P: 0.74201626
• 摩尔折射率: 112.6611 cm^3
• 极化性: 36.573433 Å^3
• 极化表面积: 111.41 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.69
• 极化表面积: 111.41 Å^2
• 可自由旋转的化学键: 3