N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 517340
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(cc([nH]1)CN(C(=O)c1cnc(nc1)NCC)C)C(C)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C16H24N6O/c1-6-17-15-18-8-11(9-19-15)14(23)22(5)10-12-7-13(21-20-12)16(2,3)4/h7-9H,6,10H2,1-5H3,(H,20,21)(H,17,18,19)
• InChIKey: MSIZHNHISKJOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(ethylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.362534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7350155
• LogD (pH = 7.4): 1.7356566
• Log P: 1.7356648
• 摩尔折射率: 92.9539 cm^3
• 极化性: 33.581093 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: 1.79
• LOG S: -3.04
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6