1-methanesulfonyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane

• ChemBase编号: 683085
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)c2cnccc2)C)CCC1)C
• Canonical SMILES: Cc1nc(ncc1C(=O)N1CCCN(CC1)S(=O)(=O)C)c1cccnc1
• InChI: InChI=1S/C17H21N5O3S/c1-13-15(12-19-16(20-13)14-5-3-6-18-11-14)17(23)21-7-4-8-22(10-9-21)26(2,24)25/h3,5-6,11-12H,4,7-10H2,1-2H3
• InChIKey: YINQASFTUGSHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• IUPAC传统名: 1-methanesulfonyl-4-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]-1,4-diazepane
• 别名: 1-[(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-4-(methylsulfonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55221176
• LogD (pH = 7.4): -0.544007
• Log P: -0.5439012
• 摩尔折射率: 108.2275 cm^3
• 极化性: 38.19675 Å^3
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.99
• 极化表面积: 96.36 Å^2
• 可自由旋转的化学键: 2