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

• ChemBase编号: 580818
• 分子式: C20H28N8
• 平均质量: 380.48992
• 单一同位素质量: 380.24369294
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C(C)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)c1ncnc(c1)C(C)C)Cn1cncc1
• InChI: InChI=1S/C20H28N8/c1-4-28-19(12-26-10-7-21-14-26)24-25-20(28)16-5-8-27(9-6-16)18-11-17(15(2)3)22-13-23-18/h7,10-11,13-16H,4-6,8-9,12H2,1-3H3
• InChIKey: ZEIBVMVENNYPHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-6-isopropylpyrimidine
• 别名: 4-{4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-isopropylpyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -3.26
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 1.51

JChem

• 摩尔折射率: 112.1016 cm^3
• 极化性: 40.83138 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0350727
• LogD (pH = 7.4): 1.8563921
• Log P: 1.924304