2-amino-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 728586
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1c1ccccc1)N)C
• InChI: InChI=1S/C18H20N6O2/c1-24(10-13-8-14(11-26-2)23-22-13)17(25)15-9-20-18(19)21-16(15)12-6-4-3-5-7-12/h3-9H,10-11H2,1-2H3,(H,22,23)(H2,19,20,21)
• InChIKey: BSRFAAHWIDDVBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775881
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1353036
• LogD (pH = 7.4): 1.1365367
• Log P: 1.1365705
• 摩尔折射率: 100.2271 cm^3
• 极化性: 37.919945 Å^3
• 极化表面积: 110.02 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: -0.24
• LOG S: -2.88
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 6