7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 822742
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: n12c(sc(n1)C1CC1)nc(cc2=O)CN1CC(CN(C(=O)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)Cc1cc(=O)n2c(n1)sc(n2)C1CC1
• InChI: InChI=1S/C16H21N5O3S/c1-10(22)20-5-4-19(8-13(23)9-20)7-12-6-14(24)21-16(17-12)25-15(18-21)11-2-3-11/h6,11,13,23H,2-5,7-9H2,1H3
• InChIKey: WWUZHNBBNHCNHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]-2-cyclopropyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 14.496583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56738913
• LogD (pH = 7.4): -0.14972721
• Log P: -0.14068002
• 摩尔折射率: 95.3155 cm^3
• 极化性: 36.24387 Å^3
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.14
• LOG S: -2.19
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 3