N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 393299
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(C(=O)N(Cc2c(ccc(c2)Cl)OC)C)c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1cnc(nc1C)N(C)C)C)Cl
• InChI: InChI=1S/C17H21ClN4O2/c1-11-14(9-19-17(20-11)21(2)3)16(23)22(4)10-12-8-13(18)6-7-15(12)24-5/h6-9H,10H2,1-5H3
• InChIKey: LYCZEZJZXSLSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-2-(dimethylamino)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-(5-chloro-2-methoxybenzyl)-2-(dimethylamino)-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.435805
• LogD (pH = 7.4): 2.4367623
• Log P: 2.4367745
• 摩尔折射率: 96.4408 cm^3
• 极化性: 35.645676 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.01
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5