N-[2-(2-chloro-4-methylphenoxy)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase编号: 546010
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: C(=O)(c1cnc(nc1)NC(C)C)N(CCOc1c(cc(cc1)C)Cl)C
• Canonical SMILES: CC(Nc1ncc(cn1)C(=O)N(CCOc1ccc(cc1Cl)C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-12(2)22-18-20-10-14(11-21-18)17(24)23(4)7-8-25-16-6-5-13(3)9-15(16)19/h5-6,9-12H,7-8H2,1-4H3,(H,20,21,22)
• InChIKey: CPHDJJCWYMOFFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-N-methyl-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide
• 别名: N-[2-(2-chloro-4-methylphenoxy)ethyl]-2-(isopropylamino)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.871168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0341094
• LogD (pH = 7.4): 3.0341897
• Log P: 3.0341907
• 摩尔折射率: 101.2995 cm^3
• 极化性: 37.510315 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.6
• LOG S: -4.92
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7