(1-methyl-1H-imidazol-2-yl)({1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl})methanol

• ChemBase编号: 604951
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c12n(c(cc(n1)C(=O)N1CCC(C(c3n(ccn3)C)O)CC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H25N7O2/c1-12(2)15-10-14(23-19-21-11-22-26(15)19)18(28)25-7-4-13(5-8-25)16(27)17-20-6-9-24(17)3/h6,9-13,16,27H,4-5,7-8H2,1-3H3
• InChIKey: HREFBCLGSZXVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl})methanol
• IUPAC传统名: (1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: {1-[(7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)carbonyl]-4-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51402265
• LogD (pH = 7.4): 0.8688846
• Log P: 0.87691414
• 摩尔折射率: 116.3287 cm^3
• 极化性: 38.972374 Å^3
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.5
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 4