4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 336047
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H22ClN5O3/c18-13-7-19-16-20-14(9-23(16)8-13)15(24)22-5-6-26-12-17(25,11-22)10-21-3-1-2-4-21/h7-9,25H,1-6,10-12H2
• InChIKey: MRHOWNAIZZTQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263789
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6057808
• LogD (pH = 7.4): -2.011832
• Log P: -0.40544236
• 摩尔折射率: 98.5809 cm^3
• 极化性: 37.049408 Å^3
• 极化表面积: 83.2 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: 0.18
• LOG S: -3.15
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 3