2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 655645
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(nc(cc(n1)C)c1cc(c2nn(CC(=O)N)cc2)ccc1)N1CCCC1
• Canonical SMILES: NC(=O)Cn1ccc(n1)c1cccc(c1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H22N6O/c1-14-11-18(23-20(22-14)25-8-2-3-9-25)16-6-4-5-15(12-16)17-7-10-26(24-17)13-19(21)27/h4-7,10-12H,2-3,8-9,13H2,1H3,(H2,21,27)
• InChIKey: CMQPOTDPWFKVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: 2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)acetamide
• 别名: 2-(3-{3-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.857996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5027456
• LogD (pH = 7.4): 2.538312
• Log P: 2.5387852
• 摩尔折射率: 115.568 cm^3
• 极化性: 41.694527 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5