4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 850426
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2c(nc(nc2)N)C)CCC1)N1CCCC1
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCN(CC1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H24N6O3S/c1-12-13(11-17-15(16)18-12)14(22)19-5-4-8-21(10-9-19)25(23,24)20-6-2-3-7-20/h11H,2-10H2,1H3,(H2,16,17,18)
• InChIKey: HGQVUNHBZOFKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-5-[4-(pyrrolidine-1-sulfonyl)-1,4-diazepane-1-carbonyl]pyrimidin-2-amine
• 别名: 4-methyl-5-{[4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepan-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.992741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6469432
• LogD (pH = 7.4): -1.6449596
• Log P: -1.6449342
• 摩尔折射率: 95.7288 cm^3
• 极化性: 36.342747 Å^3
• 极化表面积: 112.73 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: 1
• Log P: -2.28
• LOG S: -1.25
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 1