2-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-methyl-N-propylpyrimidine-5-carboxamide

• ChemBase编号: 315898
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N(Cc2ccc(cc2)OC)CCC)c(nc(nc1)N(C)C)C
• Canonical SMILES: CCCN(C(=O)c1cnc(nc1C)N(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N4O2/c1-6-11-23(13-15-7-9-16(25-5)10-8-15)18(24)17-12-20-19(22(3)4)21-14(17)2/h7-10,12H,6,11,13H2,1-5H3
• InChIKey: FBIHDIGMUDOVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-methyl-N-propylpyrimidine-5-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-methoxyphenyl)methyl]-4-methyl-N-propylpyrimidine-5-carboxamide
• 别名: 2-(dimethylamino)-N-(4-methoxybenzyl)-4-methyl-N-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7110934
• LogD (pH = 7.4): 2.712048
• Log P: 2.7120602
• 摩尔折射率: 100.9086 cm^3
• 极化性: 37.436512 Å^3
• 极化表面积: 58.56 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: 3.11
• LOG S: -4.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7