N-cyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 582978
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: C(=O)(c1c(nc(nc1)c1sccc1)O)N(Cc1c(ccs1)C)C1CC1
• Canonical SMILES: Oc1nc(ncc1C(=O)N(C1CC1)Cc1sccc1C)c1cccs1
• InChI: InChI=1S/C18H17N3O2S2/c1-11-6-8-25-15(11)10-21(12-4-5-12)18(23)13-9-19-16(20-17(13)22)14-3-2-7-24-14/h2-3,6-9,12H,4-5,10H2,1H3,(H,19,20,22)
• InChIKey: BMFPBLRJBRWIOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-4-hydroxy-N-[(3-methylthiophen-2-yl)methyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopropyl-4-hydroxy-N-[(3-methyl-2-thienyl)methyl]-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.660132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.85599
• LogD (pH = 7.4): 4.8557615
• Log P: 4.8559933
• 摩尔折射率: 109.9444 cm^3
• 极化性: 37.609356 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5