N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 863201
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(ncc(C(=O)NCC2=CCCCC2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCC1=CCCCC1
• InChI: InChI=1S/C18H20N4O/c23-17(19-11-14-7-3-1-4-8-14)15-12-20-18(21-13-15)22-16-9-5-2-6-10-16/h2,5-7,9-10,12-13H,1,3-4,8,11H2,(H,19,23)(H,20,21,22)
• InChIKey: ZMEDAYSJSLUWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1-cyclohexen-1-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.755155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0294156
• LogD (pH = 7.4): 3.0294192
• Log P: 3.029421
• 摩尔折射率: 91.6476 cm^3
• 极化性: 34.02522 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.04
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5