1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane

• ChemBase编号: 420981
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: S(=O)(=O)(N1CCN(c2c3c(nc(n2)C)nccc3)CCC1)N1CCCC1
• Canonical SMILES: Cc1nc(N2CCCN(CC2)S(=O)(=O)N2CCCC2)c2c(n1)nccc2
• InChI: InChI=1S/C17H24N6O2S/c1-14-19-16-15(6-4-7-18-16)17(20-14)21-8-5-11-23(13-12-21)26(24,25)22-9-2-3-10-22/h4,6-7H,2-3,5,8-13H2,1H3
• InChIKey: LRQJZGAOQZRDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• IUPAC传统名: 1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-4-(pyrrolidine-1-sulfonyl)-1,4-diazepane
• 别名: 2-methyl-4-[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]pyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1004242
• LogD (pH = 7.4): 1.1004725
• Log P: 1.100473
• 摩尔折射率: 102.4797 cm^3
• 极化性: 39.361347 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.92
• LOG S: -3.9
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 1