4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine

• ChemBase编号: 545499
• 分子式: C19H26N8
• 平均质量: 366.46334
• 单一同位素质量: 366.22804287
• SMILES: n1(c(nnc1C1CCN(c2c(C(C)C)cncn2)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncncc1C(C)C)Cn1cncc1
• InChI: InChI=1S/C19H26N8/c1-14(2)16-10-21-12-22-19(16)27-7-4-15(5-8-27)18-24-23-17(25(18)3)11-26-9-6-20-13-26/h6,9-10,12-15H,4-5,7-8,11H2,1-3H3
• InChIKey: BHBOKKQYTHYIJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-5-isopropylpyrimidine
• 别名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-isopropylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.78144866
• LogD (pH = 7.4): 1.3749684
• Log P: 1.4376129
• 摩尔折射率: 107.7509 cm^3
• 极化性: 38.99521 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.71
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5