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

• ChemBase编号: 824977
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)OC)CC1)CN1CCCC1)CC
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-3-26-17(13-24-8-4-5-9-24)22-23-19(26)15-6-10-25(11-7-15)16-12-18(27-2)21-14-20-16/h12,14-15H,3-11,13H2,1-2H3
• InChIKey: PKRGKXGKGVKSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.17176145
• LogD (pH = 7.4): 1.3265021
• Log P: 1.503713
• 摩尔折射率: 108.705 cm^3
• 极化性: 39.745148 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: 1.95
• LOG S: -2.57
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6