5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

• ChemBase编号: 851985
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)N2CC(CN(C)C)COCC2)cn1)O
• Canonical SMILES: CN(CC1COCCN(C1)C(=O)c1cnc(nc1O)c1csc(n1)C)C
• InChI: InChI=1S/C17H23N5O3S/c1-11-19-14(10-26-11)15-18-6-13(16(23)20-15)17(24)22-4-5-25-9-12(8-22)7-21(2)3/h6,10,12H,4-5,7-9H2,1-3H3,(H,18,20,23)
• InChIKey: MSOMAWZQZGLNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• IUPAC传统名: 5-{6-[(dimethylamino)methyl]-1,4-oxazepane-4-carbonyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol
• 别名: 5-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}carbonyl)-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.601396
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8271089
• LogD (pH = 7.4): -0.26799026
• Log P: 1.3878384
• 摩尔折射率: 110.2277 cm^3
• 极化性: 38.103336 Å^3
• 极化表面积: 91.68 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: 7
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.52
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 4