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

• ChemBase编号: 825270
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1C)c1cccnc1)C
• InChI: InChI=1S/C18H20N6O2/c1-12-16(9-20-17(21-12)13-5-4-6-19-8-13)18(25)24(2)10-14-7-15(11-26-3)23-22-14/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: MGPVLDHISPSUBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.48528755
• LogD (pH = 7.4): 0.4935118
• Log P: 0.49363586
• 摩尔折射率: 108.6622 cm^3
• 极化性: 36.987995 Å^3
• 极化表面积: 96.89 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: -0.47
• LOG S: -2.68
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 6