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

• ChemBase编号: 711341
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(nc1)C1CC1)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1C)C1CC1)C
• InChI: InChI=1S/C16H21N5O2/c1-10-14(7-17-15(18-10)11-4-5-11)16(22)21(2)8-12-6-13(9-23-3)20-19-12/h6-7,11H,4-5,8-9H2,1-3H3,(H,19,20)
• InChIKey: WORQOCACATUTIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5991279
• LogD (pH = 7.4): 0.59924114
• Log P: 0.59926057
• 摩尔折射率: 87.4316 cm^3
• 极化性: 32.351562 Å^3
• 极化表面积: 84.0 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: 1
• Log P: -0.85
• LOG S: -2.08
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6