1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-phenylethan-1-one

• ChemBase编号: 395887
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(ccn1)NC)N1CC(CN(C(=O)Cc2ccccc2)CC1)O
• Canonical SMILES: CNc1ccnc(n1)N1CCN(CC(C1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-19-16-7-8-20-18(21-16)23-10-9-22(12-15(24)13-23)17(25)11-14-5-3-2-4-6-14/h2-8,15,24H,9-13H2,1H3,(H,19,20,21)
• InChIKey: XWUSDXNCESWIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[4-(methylamino)pyrimidin-2-yl]-1,4-diazepan-1-yl}-2-phenylethanone
• 别名: 1-[4-(methylamino)pyrimidin-2-yl]-4-(phenylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.477881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.030227851
• LogD (pH = 7.4): 1.0338969
• Log P: 1.1818198
• 摩尔折射率: 98.6099 cm^3
• 极化性: 36.24949 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 4