N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 511357
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(nc(nc1)c1ncccc1)O)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(C(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-11-14(2)25(23-13)10-6-9-24(3)19(27)15-12-21-17(22-18(15)26)16-7-4-5-8-20-16/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H,21,22,26)
• InChIKey: QZKRGNNPQSQTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-hydroxy-N-methyl-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-N-methyl-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.616162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3618467
• LogD (pH = 7.4): 2.3646457
• Log P: 2.3649418
• 摩尔折射率: 124.3697 cm^3
• 极化性: 38.677235 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.6
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6