4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

• ChemBase编号: 696085
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8/c1-13-9-15(20-11-19-13)25-6-3-14(4-7-25)17-22-21-16(23(17)2)10-24-8-5-18-12-24/h5,8-9,11-12,14H,3-4,6-7,10H2,1-2H3
• InChIKey: WFWJBRHKMAGORJ-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}-6-methylpyrimidine
• IUPAC传统名: 4-{4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine
• 别名: 4-{4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7843342
• LogD (pH = 7.4): 0.24761114
• Log P: 0.32397392
• 摩尔折射率: 98.1516 cm^3
• 极化性: 35.321262 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.06
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4