1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol

• ChemBase编号: 823747
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(nc(cc(n1)C)NC)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCN(CC(C1)O)Cc1ccccc1
• InChI: InChI=1S/C18H25N5O/c1-14-10-17(19-2)21-18(20-14)23-9-8-22(12-16(24)13-23)11-15-6-4-3-5-7-15/h3-7,10,16,24H,8-9,11-13H2,1-2H3,(H,19,20,21)
• InChIKey: MLWKDSVPCWSWFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[4-methyl-6-(methylamino)pyrimidin-2-yl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[4-methyl-6-(methylamino)-2-pyrimidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496232
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9676565
• LogD (pH = 7.4): 1.0035788
• Log P: 1.9764289
• 摩尔折射率: 98.8209 cm^3
• 极化性: 36.476074 Å^3
• 极化表面积: 64.52 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: 3.25
• LOG S: -3.35
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 4