N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 318590
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1(nccc1)Cc1cc(C(=O)NCCc2nc(cc(n2)C)C)ccc1
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O/c1-14-11-15(2)23-18(22-14)7-9-20-19(25)17-6-3-5-16(12-17)13-24-10-4-8-21-24/h3-6,8,10-12H,7,9,13H2,1-2H3,(H,20,25)
• InChIKey: YIJLPFSBBHUOGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.919971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9121255
• LogD (pH = 7.4): 1.9129986
• Log P: 1.9130096
• 摩尔折射率: 108.2191 cm^3
• 极化性: 36.335114 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.82
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6