2-cyclopropyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 690041
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(ncc(C(=O)NCC(Cc2sccc2)CO)cn1)C1CC1
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C16H19N3O2S/c20-10-11(6-14-2-1-5-22-14)7-19-16(21)13-8-17-15(18-9-13)12-3-4-12/h1-2,5,8-9,11-12,20H,3-4,6-7,10H2,(H,19,21)
• InChIKey: HCEKCPWCAMTJGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[3-hydroxy-2-(2-thienylmethyl)propyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.163781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6342895
• LogD (pH = 7.4): 1.6342958
• Log P: 1.6342965
• 摩尔折射率: 86.035 cm^3
• 极化性: 32.36259 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.21
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7