2-cyclopropyl-4-hydroxy-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 347096
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)C/C=C/c2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c26-21-19(14-23-20(24-21)17-10-11-17)22(27)25(15-18-9-5-13-28-18)12-4-8-16-6-2-1-3-7-16/h1-4,6-8,14,17-18H,5,9-13,15H2,(H,23,24,26)/b8-4+
• InChIKey: GDBICLBUBCZDNB-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-(oxolan-2-ylmethyl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-[(2E)-3-phenylprop-2-en-1-yl]-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.265686
• LogD (pH = 7.4): 4.2655516
• Log P: 4.26569
• 摩尔折射率: 109.098 cm^3
• 极化性: 40.82827 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.21
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7