2-[3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 606139
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1cc(CN(CCn2nc(cc2C)C)C)ccc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)c1cccc(c1)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C22H29N5O/c1-6-20-17(4)23-21(24-22(20)28)19-9-7-8-18(13-19)14-26(5)10-11-27-16(3)12-15(2)25-27/h7-9,12-13H,6,10-11,14H2,1-5H3,(H,23,24,28)
• InChIKey: OCDOSMNWCIIXFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-5-ethyl-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-5-ethyl-6-methyl-3H-pyrimidin-4-one
• 别名: 2-(3-{[[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amino]methyl}phenyl)-5-ethyl-6-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.094157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17387192
• LogD (pH = 7.4): 1.9388915
• Log P: 2.5678682
• 摩尔折射率: 126.0737 cm^3
• 极化性: 42.90772 Å^3
• 极化表面积: 62.52 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: 3.06
• LOG S: -4.58
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7