5-methoxy-2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 366262
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2ncc(cn2)OC)CCC1)C
• Canonical SMILES: COc1cnc(nc1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-24-17(14-25-8-4-3-5-9-25)22-23-18(24)15-7-6-10-26(13-15)19-20-11-16(27-2)12-21-19/h11-12,15H,3-10,13-14H2,1-2H3
• InChIKey: HMDDAUYMAVJDOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.22618067
• LogD (pH = 7.4): 1.1049626
• Log P: 1.2372521
• 摩尔折射率: 107.7224 cm^3
• 极化性: 39.74969 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.23
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5