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

• ChemBase编号: 714768
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H26N4OS/c25-20(19-5-4-18(26-19)17-3-1-8-22-17)24-12-2-11-23(13-14-24)15-16-6-9-21-10-7-16/h4-7,9-10,17,22H,1-3,8,11-15H2
• InChIKey: LZFRPZMLHXKCRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.865005
• LogD (pH = 7.4): -0.39641756
• Log P: 1.7543525
• 摩尔折射率: 105.4342 cm^3
• 极化性: 40.53009 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4