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

• ChemBase编号: 655161
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-26-17(14-24-8-4-5-9-24)22-23-18(26)15-6-10-25(11-7-15)19-20-12-16(27-2)13-21-19/h12-13,15H,3-11,14H2,1-2H3
• InChIKey: UGLOWPAMAACDPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.6119261
• LogD (pH = 7.4): 0.8173307
• Log P: 0.993584
• 摩尔折射率: 108.024 cm^3
• 极化性: 39.749825 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.16
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6