1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 559650
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)CSc2ncccn2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CSc1ncccn1
• InChI: InChI=1S/C17H21N5OS/c1-14-12-15(4-7-18-14)21-8-3-9-22(11-10-21)16(23)13-24-17-19-5-2-6-20-17/h2,4-7,12H,3,8-11,13H2,1H3
• InChIKey: SXMIPEVLUHPBGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 1-(2-methylpyridin-4-yl)-4-[(pyrimidin-2-ylthio)acetyl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 18.720013
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57230616
• LogD (pH = 7.4): -0.37729532
• Log P: 0.8756948
• 摩尔折射率: 97.1236 cm^3
• 极化性: 36.59053 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.79
• LOG S: -3.23
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4