2-amino-N-methyl-6-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 477890
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N(Cc2cc(n3nccc3)ccc2)C)nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)C(=O)N(Cc1cccc(c1)n1cccn1)C)C(C)C
• InChI: InChI=1S/C19H22N6O/c1-13(2)16-11-17(23-19(20)22-16)18(26)24(3)12-14-6-4-7-15(10-14)25-9-5-8-21-25/h4-11,13H,12H2,1-3H3,(H2,20,22,23)
• InChIKey: MBQARJWNZSPCDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-6-(propan-2-yl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.131174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7681038
• LogD (pH = 7.4): 2.7686157
• Log P: 2.7686222
• 摩尔折射率: 102.6357 cm^3
• 极化性: 38.313713 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.58
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5