2-amino-6-{4-[(3-chloro-2-fluorophenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 605245
• 分子式: C15H17ClFN5O
• 平均质量: 337.7797832
• 单一同位素质量: 337.11056609
• SMILES: n1c(cc(=O)[nH]c1N)N1CCN(Cc2c(c(Cl)ccc2)F)CC1
• Canonical SMILES: Clc1cccc(c1F)CN1CCN(CC1)c1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C15H17ClFN5O/c16-11-3-1-2-10(14(11)17)9-21-4-6-22(7-5-21)12-8-13(23)20-15(18)19-12/h1-3,8H,4-7,9H2,(H3,18,19,20,23)
• InChIKey: IYPXRLSHUJUDDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(3-chloro-2-fluorophenyl)methyl]piperazin-1-yl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{4-[(3-chloro-2-fluorophenyl)methyl]piperazin-1-yl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(3-chloro-2-fluorobenzyl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.0539665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1588644
• LogD (pH = 7.4): 1.8210336
• Log P: 1.8473054
• 摩尔折射率: 96.8377 cm^3
• 极化性: 32.57719 Å^3
• 极化表面积: 73.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.19
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 3