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

• ChemBase编号: 727714
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: c1(n(ccn1)C(C)C)CN1CCN(c2cc(ncn2)NC(C)C)CC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCN(CC1)Cc1nccn1C(C)C)C
• InChI: InChI=1S/C18H29N7/c1-14(2)22-16-11-17(21-13-20-16)24-9-7-23(8-10-24)12-18-19-5-6-25(18)15(3)4/h5-6,11,13-15H,7-10,12H2,1-4H3,(H,20,21,22)
• InChIKey: OZPVEVKEHXGERS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.109753266
• LogD (pH = 7.4): 1.9877889
• Log P: 2.1162035
• 摩尔折射率: 104.1477 cm^3
• 极化性: 38.189163 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.35
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6