N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 424703
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)CCc1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C17H24N6O/c1-18-17-19-9-12(10-20-17)11-23(2)16(24)8-7-15-13-5-3-4-6-14(13)21-22-15/h9-10H,3-8,11H2,1-2H3,(H,21,22)(H,18,19,20)
• InChIKey: XJPPMKQRLHHGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.867607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0404017
• LogD (pH = 7.4): 1.0429149
• Log P: 1.042947
• 摩尔折射率: 95.7762 cm^3
• 极化性: 34.828335 Å^3
• 极化表面积: 86.8 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6