2-cyclopropyl-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 761600
• 分子式: C14H15N3OS
• 平均质量: 273.3534
• 单一同位素质量: 273.09358312
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCc1cscc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCc1cscc1
• InChI: InChI=1S/C14H15N3OS/c1-9-12(7-15-13(17-9)11-2-3-11)14(18)16-6-10-4-5-19-8-10/h4-5,7-8,11H,2-3,6H2,1H3,(H,16,18)
• InChIKey: JVVCTWCUVKQKFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-(thiophen-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-(3-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.469906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9471523
• LogD (pH = 7.4): 1.9472474
• Log P: 1.9472489
• 摩尔折射率: 75.0309 cm^3
• 极化性: 27.965244 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: 1.72
• LOG S: -2.66
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4