1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 825020
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: C(=O)(N1CCN(c2cc(ncc2)C)CCC1)c1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H21N5OS/c1-13-10-15(4-5-18-13)21-6-3-7-22(9-8-21)16(23)14-11-19-17(24-2)20-12-14/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: AWQGLEQKEOCPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-[2-(methylsulfanyl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-(2-methyl-4-pyridinyl)-4-{[2-(methylthio)-5-pyrimidinyl]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): -0.08131114
• LogD (pH = 7.4): 0.113639295
• Log P: 1.3666283
• 摩尔折射率: 98.1476 cm^3
• 极化性: 36.37822 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: 0.89
• LOG S: -2.46
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3