N,6-dimethyl-2-{4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 794639
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: c1(nc(cc(n1)C)NC)N1CCC(n2nnc(c2)CN2CCCCC2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC(CC1)n1nnc(c1)CN1CCCCC1
• InChI: InChI=1S/C19H30N8/c1-15-12-18(20-2)22-19(21-15)26-10-6-17(7-11-26)27-14-16(23-24-27)13-25-8-4-3-5-9-25/h12,14,17H,3-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: CEWXROGPGYDTQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-2-{4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-2-{4-[4-(piperidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N,6-dimethyl-2-{4-[4-(piperidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.669089
• LogD (pH = 7.4): 1.0426136
• Log P: 1.7652726
• 摩尔折射率: 121.1396 cm^3
• 极化性: 40.194206 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: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.83
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5