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

• ChemBase编号: 607176
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)C2CC2)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccnc1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C18H18N6O2/c1-24(10-13-7-15(23-22-13)11-4-5-11)18(26)14-9-20-16(21-17(14)25)12-3-2-6-19-8-12/h2-3,6-9,11H,4-5,10H2,1H3,(H,22,23)(H,20,21,25)
• InChIKey: HEFRWPSAWYIYPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.740278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1542604
• LogD (pH = 7.4): 2.1620607
• Log P: 2.1623578
• 摩尔折射率: 107.2636 cm^3
• 极化性: 36.187004 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.09
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5