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

• ChemBase编号: 378714
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1nc(cn1CC1CCN(c2nc(ncc2)C)CC1)CN1CCNCC1
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)Cn1nnc(c1)CN1CCNCC1
• InChI: InChI=1S/C18H28N8/c1-15-20-5-2-18(21-15)25-8-3-16(4-9-25)12-26-14-17(22-23-26)13-24-10-6-19-7-11-24/h2,5,14,16,19H,3-4,6-13H2,1H3
• InChIKey: MTJMRYJZSNSLPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0486534
• LogD (pH = 7.4): -0.85293704
• Log P: 0.989655
• 摩尔折射率: 114.4641 cm^3
• 极化性: 38.73915 Å^3
• 极化表面积: 75.0 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: 1
• Log P: 0.79
• LOG S: -1.46
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5