N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 755747
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(c1c(ncnc1)CCC)N(Cc1cc(ccc1)C)CC1OCCC1
• Canonical SMILES: CCCc1ncncc1C(=O)N(Cc1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C21H27N3O2/c1-3-6-20-19(12-22-15-23-20)21(25)24(14-18-9-5-10-26-18)13-17-8-4-7-16(2)11-17/h4,7-8,11-12,15,18H,3,5-6,9-10,13-14H2,1-2H3
• InChIKey: XDGFSVVFGQNNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-4-propylpyrimidine-5-carboxamide
• 别名: N-(3-methylbenzyl)-4-propyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2806702
• LogD (pH = 7.4): 3.280686
• Log P: 3.2806861
• 摩尔折射率: 103.322 cm^3
• 极化性: 39.189354 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7