2-cyclopropyl-N-(furan-2-ylmethyl)-4-hydroxy-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 332132
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c1(C(=O)N(Cc2sccc2)Cc2occc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N(Cc1cccs1)Cc1ccco1)C1CC1
• InChI: InChI=1S/C18H17N3O3S/c22-17-15(9-19-16(20-17)12-5-6-12)18(23)21(10-13-3-1-7-24-13)11-14-4-2-8-25-14/h1-4,7-9,12H,5-6,10-11H2,(H,19,20,22)
• InChIKey: XUJDBBGRBYJXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.880915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9340625
• LogD (pH = 7.4): 3.9339266
• Log P: 3.934066
• 摩尔折射率: 94.4181 cm^3
• 极化性: 35.15525 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.96
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6