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

• ChemBase编号: 822310
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: [nH]1c(nc(c(c1=O)CC)C)c1cc(CN(CCc2ncccc2)C)ccc1
• Canonical SMILES: CCc1c(C)nc([nH]c1=O)c1cccc(c1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C22H26N4O/c1-4-20-16(2)24-21(25-22(20)27)18-9-7-8-17(14-18)15-26(3)13-11-19-10-5-6-12-23-19/h5-10,12,14H,4,11,13,15H2,1-3H3,(H,24,25,27)
• InChIKey: DYPXNZHRJPYFBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.228683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059515674
• LogD (pH = 7.4): 1.7331296
• Log P: 2.7015269
• 摩尔折射率: 109.973 cm^3
• 极化性: 41.69264 Å^3
• 极化表面积: 57.59 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: 2.72
• LOG S: -2.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7