5-methanesulfonyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 709200
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(c(nc(nc1)C)N(CCCc1cn(nc1)C)C)S(=O)(=O)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-11-15-9-13(22(4,20)21)14(17-11)18(2)7-5-6-12-8-16-19(3)10-12/h8-10H,5-7H2,1-4H3
• InChIKey: AFHBYSJYUCUGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-N,2-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrimidin-4-amine
• 别名: N,2-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.545633
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0028602
• LogD (pH = 7.4): 1.0032328
• Log P: 1.0032376
• 摩尔折射率: 98.9644 cm^3
• 极化性: 32.924545 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.56
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 6