2-[({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)methyl]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 379674
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: [nH]1c(=O)cc(nc1CNCc1c(cc(c(c1)OCC)OC(C)C)Cl)C
• Canonical SMILES: CCOc1cc(CNCc2nc(C)cc(=O)[nH]2)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C18H24ClN3O3/c1-5-24-15-7-13(14(19)8-16(15)25-11(2)3)9-20-10-17-21-12(4)6-18(23)22-17/h6-8,11,20H,5,9-10H2,1-4H3,(H,21,22,23)
• InChIKey: IOTHMBRHUJAOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}amino)methyl]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-({[(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl]amino}methyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{[(2-chloro-5-ethoxy-4-isopropoxybenzyl)amino]methyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.869697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3849609
• LogD (pH = 7.4): 2.2874234
• Log P: 2.3448055
• 摩尔折射率: 99.5629 cm^3
• 极化性: 38.155556 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.19
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8