1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidin-4-amine

• ChemBase编号: 401975
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(NCc2nnn[nH]2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCC(CC2)NCc2nnn[nH]2)c2c(n1)CCC2
• InChI: InChI=1S/C20H24N8/c1-2-5-14(6-3-1)19-22-17-8-4-7-16(17)20(23-19)28-11-9-15(10-12-28)21-13-18-24-26-27-25-18/h1-3,5-6,15,21H,4,7-13H2,(H,24,25,26,27)
• InChIKey: LDIAZLKUPGXYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0125315
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7171899
• LogD (pH = 7.4): 1.123801
• Log P: 1.1008582
• 摩尔折射率: 121.6895 cm^3
• 极化性: 41.09055 Å^3
• 极化表面积: 95.51 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: 2
• Log P: 1.84
• LOG S: -2.51
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5