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

• ChemBase编号: 493510
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2cc(ncn2)C)CCC1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7/c1-15-11-17(21-14-20-15)26-10-6-7-16(12-26)19-23-22-18(24(19)2)13-25-8-4-3-5-9-25/h11,14,16H,3-10,12-13H2,1-2H3
• InChIKey: XOCCDKDLSMEVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-6-{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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.59881866
• LogD (pH = 7.4): 1.2942418
• Log P: 1.4419651
• 摩尔折射率: 106.2182 cm^3
• 极化性: 38.975845 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.21
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4