2-amino-6-(4-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol

• ChemBase编号: 650110
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n(c2c(n1)cccc2)C(C)C)CN1CCN(c2nc(nc(c2)O)N)CC1
• Canonical SMILES: Oc1nc(N)nc(c1)N1CCN(CC1)Cc1nc2c(n1C(C)C)cccc2
• InChI: InChI=1S/C19H25N7O/c1-13(2)26-15-6-4-3-5-14(15)21-17(26)12-24-7-9-25(10-8-24)16-11-18(27)23-19(20)22-16/h3-6,11,13H,7-10,12H2,1-2H3,(H3,20,22,23,27)
• InChIKey: CNGQCZMUWOOMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[(1-isopropyl-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-{4-[(1-isopropyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.552534
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9608899
• LogD (pH = 7.4): 2.7879574
• Log P: 2.8210654
• 摩尔折射率: 107.3695 cm^3
• 极化性: 40.77673 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4