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

• ChemBase编号: 749096
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1cc(CN(C(c2ncccc2)C)C)ccc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C21H24N4O2/c1-15(19-9-4-5-10-22-19)25(2)13-16-7-6-8-17(11-16)21-23-18(14-27-3)12-20(26)24-21/h4-12,15H,13-14H2,1-3H3,(H,23,24,26)
• InChIKey: XCXNLBWHFSCHIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.062813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39550424
• LogD (pH = 7.4): 1.9568799
• Log P: 2.1219938
• 摩尔折射率: 107.1043 cm^3
• 极化性: 40.60322 Å^3
• 极化表面积: 66.82 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -1.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7