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

• ChemBase编号: 528355
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2cc(ncn2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7/c1-15-12-17(21-14-20-15)26-10-6-16(7-11-26)19-23-22-18(24(19)2)13-25-8-4-3-5-9-25/h12,14,16H,3-11,13H2,1-2H3
• InChIKey: OPYQYCXFSDSCAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methyl-6-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methyl-6-{4-[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): -0.76515573
• LogD (pH = 7.4): 1.1364341
• Log P: 1.2860577
• 摩尔折射率: 106.3722 cm^3
• 极化性: 38.97617 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: 1.64
• LOG S: -2.19
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4