6-(aminomethyl)-2-[3-({[(3-chlorophenyl)methyl](cyclopropyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 682762
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1([nH]c(=O)cc(n1)CN)c1cc(CN(C2CC2)Cc2cc(Cl)ccc2)ccc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C1CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN4O/c23-18-6-2-4-16(10-18)14-27(20-7-8-20)13-15-3-1-5-17(9-15)22-25-19(12-24)11-21(28)26-22/h1-6,9-11,20H,7-8,12-14,24H2,(H,25,26,28)
• InChIKey: GMBILNDFTOHKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-[3-({[(3-chlorophenyl)methyl](cyclopropyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-[3-({[(3-chlorophenyl)methyl](cyclopropyl)amino}methyl)phenyl]-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(3-{[(3-chlorobenzyl)(cyclopropyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Log P: 2.6764688
• 摩尔折射率: 114.2118 cm^3
• 极化性: 43.469048 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.264135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3917372
• LogD (pH = 7.4): 0.90937585

Provided by Chembridge

• Log P: 2.43
• LOG S: -4.15
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2