2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 624032
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(c1n(C)nc2c1CCCC2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-23-17(14-4-2-3-5-15(14)22-23)18(25)19-11-13-10-16(21-12-20-13)24-6-8-26-9-7-24/h10,12H,2-9,11H2,1H3,(H,19,25)
• InChIKey: AGMXLOUBWIYFKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 2-methyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0629883
• LogD (pH = 7.4): 1.0877045
• Log P: 1.0880291
• 摩尔折射率: 110.4437 cm^3
• 极化性: 36.378796 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.91
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4