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

• ChemBase编号: 754512
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN(CCn2nccc2)C)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN(CCn1cccn1)C
• InChI: InChI=1S/C20H25N5O/c1-3-7-17-14-19(26)23-20(22-17)18-9-5-4-8-16(18)15-24(2)12-13-25-11-6-10-21-25/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H,22,23,26)
• InChIKey: FYWAMCSDTNOXQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.133354
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.048696175
• LogD (pH = 7.4): 1.7139124
• Log P: 2.373754
• 摩尔折射率: 116.4994 cm^3
• 极化性: 39.38258 Å^3
• 极化表面积: 62.52 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.73
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8