N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 611465
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)SC)CCC2)c1ncccc1
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnn2c1ccccn1
• InChI: InChI=1S/C18H20N6S/c1-25-18-21-10-13(11-22-18)9-20-15-5-4-6-16-14(15)12-23-24(16)17-7-2-3-8-19-17/h2-3,7-8,10-12,15,20H,4-6,9H2,1H3
• InChIKey: YJXVYTXCYXUKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[2-(methylthio)-5-pyrimidinyl]methyl}-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38758454
• LogD (pH = 7.4): 2.1218429
• Log P: 2.8550508
• 摩尔折射率: 102.0194 cm^3
• 极化性: 38.479122 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.19
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4