N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 578686
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)c2cnc(nc2)C(C)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C1(CC1)NC(=O)c1cnc(nc1)C(C)C)F
• InChI: InChI=1S/C17H17F2N3O/c1-10(2)15-20-8-11(9-21-15)16(23)22-17(5-6-17)13-7-12(18)3-4-14(13)19/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)
• InChIKey: BTEIQBACLUTHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-isopropylpyrimidine-5-carboxamide
• 别名: N-[1-(2,5-difluorophenyl)cyclopropyl]-2-isopropylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.243574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0143282
• LogD (pH = 7.4): 3.0143306
• Log P: 3.0143366
• 摩尔折射率: 82.6694 cm^3
• 极化性: 30.610611 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.36
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4