1-{4-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 331648
• 分子式: C12H19N5O2S
• 平均质量: 297.37656
• 单一同位素质量: 297.12594587
• SMILES: n1c(N2CC(CN(C(=O)C)CC2)O)cc(nc1SC)N
• Canonical SMILES: CSc1nc(cc(n1)N)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C12H19N5O2S/c1-8(18)16-3-4-17(7-9(19)6-16)11-5-10(13)14-12(15-11)20-2/h5,9,19H,3-4,6-7H2,1-2H3,(H2,13,14,15)
• InChIKey: CWRUPPAKIWTHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[6-amino-2-(methylsulfanyl)pyrimidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[6-amino-2-(methylthio)-4-pyrimidinyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480668
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4421502
• LogD (pH = 7.4): -0.10195521
• Log P: 0.26845056
• 摩尔折射率: 81.467 cm^3
• 极化性: 29.78237 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.5
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2