N-methyl-2-(phenylamino)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 770354
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(n(cnn1)C(C)C)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1nncn1C(C)C
• InChI: InChI=1S/C18H21N7O/c1-13(2)25-12-21-23-16(25)11-24(3)17(26)14-9-19-18(20-10-14)22-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3,(H,19,20,22)
• InChIKey: QISKILKGDYDEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.809542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1820991
• LogD (pH = 7.4): 1.1822134
• Log P: 1.1822166
• 摩尔折射率: 101.201 cm^3
• 极化性: 36.777313 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.35
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6