N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 575471
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c12c(S(=O)(=O)C)cnn1cc(cn2)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1cnc2n(c1)ncc2S(=O)(=O)C
• InChI: InChI=1S/C19H22N4O2S/c1-22(17-9-5-7-15-6-3-4-8-16(15)17)12-14-10-20-19-18(26(2,24)25)11-21-23(19)13-14/h3-4,6,8,10-11,13,17H,5,7,9,12H2,1-2H3
• InChIKey: DIKOKTRORYUQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-({3-methanesulfonylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-methyl-N-{[3-(methylsulfonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.424456
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7150414
• LogD (pH = 7.4): 2.0236948
• Log P: 2.147944
• 摩尔折射率: 113.1143 cm^3
• 极化性: 39.743362 Å^3

Provided by Chembridge

• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.99