1-(pyrimidin-2-yl)-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]-1,4-diazepane

• ChemBase编号: 511242
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(c2cscc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1ccsc1)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H19N5OS/c25-18(15-3-4-17(22-13-15)16-5-12-26-14-16)23-8-2-9-24(11-10-23)19-20-6-1-7-21-19/h1,3-7,12-14H,2,8-11H2
• InChIKey: FTFKTUKCFPLWDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-[6-(thiophen-3-yl)pyridine-3-carbonyl]-1,4-diazepane
• 别名: 1-pyrimidin-2-yl-4-{[6-(3-thienyl)pyridin-3-yl]carbonyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4176817
• LogD (pH = 7.4): 2.4205225
• Log P: 2.4205587
• 摩尔折射率: 102.6672 cm^3
• 极化性: 39.29358 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3