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

• ChemBase编号: 733564
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCN(Cc2n(ccn2)C(C)C)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCN(CC1)Cc1nccn1C(C)C
• InChI: InChI=1S/C19H29N7/c1-14(2)26-8-7-21-17(26)13-24-9-11-25(12-10-24)19-22-16-6-4-5-15(16)18(20-3)23-19/h7-8,14H,4-6,9-13H2,1-3H3,(H,20,22,23)
• InChIKey: LKZJPQPICBMAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: 2-{4-[(1-isopropylimidazol-2-yl)methyl]piperazin-1-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: 2-{4-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56645733
• LogD (pH = 7.4): 2.2273076
• Log P: 2.3087506
• 摩尔折射率: 107.0702 cm^3
• 极化性: 39.151455 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.17
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 5