2-tert-butyl-4-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 742247
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N(Cc2n[nH]c3c2CCCC3)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H25N5O2/c1-18(2,3)17-19-9-12(15(24)20-17)16(25)23(4)10-14-11-7-5-6-8-13(11)21-22-14/h9H,5-8,10H2,1-4H3,(H,21,22)(H,19,20,24)
• InChIKey: UEVJYBLRNQOIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.879581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.867361
• LogD (pH = 7.4): 3.867335
• Log P: 3.8674765
• 摩尔折射率: 97.5068 cm^3
• 极化性: 35.864788 Å^3
• 极化表面积: 95.0 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: 2
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4