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

• ChemBase编号: 440737
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1([nH]c(=O)cc(n1)CCOC)c1ccc(CN(Cc2n[nH]c(c2)C)C)cc1
• Canonical SMILES: COCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-10-18(24-23-14)13-25(2)12-15-4-6-16(7-5-15)20-21-17(8-9-27-3)11-19(26)22-20/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,23,24)(H,21,22,26)
• InChIKey: NCQLIXOTVVWZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02077931
• LogD (pH = 7.4): 1.3107754
• Log P: 1.4544265
• 摩尔折射率: 108.4698 cm^3
• 极化性: 40.07276 Å^3
• 极化表面积: 82.61 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: 0.55
• LOG S: -2.35
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 8