N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 794580
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(ncc(C(=O)N(Cc2n[nH]c(c2)COC)C)cn1)N1CCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C16H22N6O2/c1-21(10-13-7-14(11-24-2)20-19-13)15(23)12-8-17-16(18-9-12)22-5-3-4-6-22/h7-9H,3-6,10-11H2,1-2H3,(H,19,20)
• InChIKey: FFIDLSTYAGZJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-2-pyrrolidin-1-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): 0.44616863
• LogD (pH = 7.4): 0.44624308
• Log P: 0.4462621
• 摩尔折射率: 92.7321 cm^3
• 极化性: 33.656452 Å^3
• 极化表面积: 87.24 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: -0.12
• LOG S: -2.82
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 6