1-(pyrimidin-2-yl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane

• ChemBase编号: 587159
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H23N5OS/c24-17(16-6-5-15(25-16)14-4-1-7-19-14)22-10-3-11-23(13-12-22)18-20-8-2-9-21-18/h2,5-6,8-9,14,19H,1,3-4,7,10-13H2
• InChIKey: XQWIMHHQVMIZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-1,4-diazepane
• 别名: 1-(2-pyrimidinyl)-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2715682
• LogD (pH = 7.4): -0.12697747
• Log P: 1.8939476
• 摩尔折射率: 100.0873 cm^3
• 极化性: 37.435314 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.12
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3