N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 861887
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(n(nc1C)CCCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H21N7O/c1-13-22-14(2)25(24-13)10-6-9-19-17(26)15-11-20-18(21-12-15)23-16-7-4-3-5-8-16/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,19,26)(H,20,21,23)
• InChIKey: BPAFCRNDRKAHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.757673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2261102
• LogD (pH = 7.4): 1.227044
• Log P: 1.2270577
• 摩尔折射率: 111.2266 cm^3
• 极化性: 36.694084 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.2
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7