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

• ChemBase编号: 751701
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-3-17-13-18(22-15-21-17)26-11-7-16(8-12-26)20-24-23-19(27(20)4-2)14-25-9-5-6-10-25/h13,15-16H,3-12,14H2,1-2H3
• InChIKey: DCJPSWLKGNQBPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17165299
• LogD (pH = 7.4): 1.7119823
• Log P: 1.8988328
• 摩尔折射率: 111.1467 cm^3
• 极化性: 40.815624 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 2.14
• LOG S: -2.71
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6