2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 606589
• 分子式: C19H30N8
• 平均质量: 370.4951
• 单一同位素质量: 370.259343
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc(c3c(n2)CCC3)NC)CCC1)C
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCCC(C1)c1nnc(n1C)CN(C)C
• InChI: InChI=1S/C19H30N8/c1-20-17-14-8-5-9-15(14)21-19(22-17)27-10-6-7-13(11-27)18-24-23-16(26(18)4)12-25(2)3/h13H,5-12H2,1-4H3,(H,20,21,22)
• InChIKey: BPUNUEXSCRPNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1604686
• LogD (pH = 7.4): 1.1925519
• Log P: 1.4933945
• 摩尔折射率: 112.0819 cm^3
• 极化性: 40.04413 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: 3.02
• LOG S: -3.47
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5