N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 862788
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NCCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O2/c1-13-10-16(25)23-18(22-13)20-8-7-19-17(26)15-5-2-4-14(11-15)12-24-9-3-6-21-24/h2-6,9-11H,7-8,12H2,1H3,(H,19,26)(H2,20,22,23,25)
• InChIKey: HCXQCKILYLITCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.101978
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.69540715
• LogD (pH = 7.4): 0.71462834
• Log P: 0.7225897
• 摩尔折射率: 110.3223 cm^3
• 极化性: 36.34165 Å^3
• 极化表面积: 100.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.08
• 极化表面积: 104.7 Å^2
• 可自由旋转的化学键: 7