2-(ethylamino)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 392688
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1cnc(nc1)NCC)C(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C17H26N6O/c1-7-18-17-19-8-14(9-20-17)16(24)23(11(2)3)10-15-12(4)21-22(6)13(15)5/h8-9,11H,7,10H2,1-6H3,(H,18,19,20)
• InChIKey: YVBYFYIHXSYNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(propan-2-yl)-N-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-isopropyl-N-[(trimethylpyrazol-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-isopropyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1105899
• LogD (pH = 7.4): 1.1127204
• Log P: 1.1127477
• 摩尔折射率: 108.9071 cm^3
• 极化性: 35.26199 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.49
• LOG S: -2.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6