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

• ChemBase编号: 786645
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H29N7/c1-15-20-9-6-17(21-15)26-12-7-16(8-13-26)19-23-22-18(24(19)2)14-25-10-4-3-5-11-25/h6,9,16H,3-5,7-8,10-14H2,1-2H3
• InChIKey: VTLWJMUBTOEWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.03
• 极化表面积: 62.97 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6184579
• LogD (pH = 7.4): 1.5326952
• Log P: 1.7012104
• 摩尔折射率: 106.4051 cm^3
• 极化性: 38.97757 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4