3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 666822
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1c[nH]nc1c1cccc(c1)OC)C
• InChI: InChI=1S/C18H20N6O2/c1-19-18-20-8-12(9-21-18)11-24(2)17(25)15-10-22-23-16(15)13-5-4-6-14(7-13)26-3/h4-10H,11H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: OAHZAFIPIWJQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-methoxyphenyl)-N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.615006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4016674
• LogD (pH = 7.4): 1.4030696
• Log P: 1.4033536
• 摩尔折射率: 101.2613 cm^3
• 极化性: 37.908176 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 0.1
• LOG S: -3.17
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 6