4-(2-methoxyphenyl)-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine

• ChemBase编号: 424441
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc(c3c(OC)cccc3)ccn2)nc1)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: COc1ccccc1c1ccnc(n1)n1ncc(c1C)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C22H25N5O2/c1-15-7-6-12-26(14-15)21(28)18-13-24-27(16(18)2)22-23-11-10-19(25-22)17-8-4-5-9-20(17)29-3/h4-5,8-11,13,15H,6-7,12,14H2,1-3H3
• InChIKey: WXYPDGPMFWYRAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)-1H-pyrazol-1-yl]pyrimidine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-[5-methyl-4-(3-methylpiperidine-1-carbonyl)pyrazol-1-yl]pyrimidine
• 别名: 4-(2-methoxyphenyl)-2-{5-methyl-4-[(3-methyl-1-piperidinyl)carbonyl]-1H-pyrazol-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.402628
• LogD (pH = 7.4): 3.402637
• Log P: 3.402637
• 摩尔折射率: 112.8925 cm^3
• 极化性: 43.348648 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.09
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3