2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 446689
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)c1[nH]ccn1
• InChI: InChI=1S/C16H22N6/c1-17-15-12-3-2-4-13(12)20-16(21-15)22-9-5-11(6-10-22)14-18-7-8-19-14/h7-8,11H,2-6,9-10H2,1H3,(H,18,19)(H,17,20,21)
• InChIKey: HHDZZJCECRHYAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.91
• 极化表面积: 69.73 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.589556
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49230012
• LogD (pH = 7.4): 1.6279556
• Log P: 2.0596993
• 摩尔折射率: 89.2533 cm^3
• 极化性: 32.110016 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3