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

• ChemBase编号: 732481
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2oc(nn2)c2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)c1ccccc1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C22H21N5O2/c1-15-12-19(28)24-21(23-15)17-10-8-16(9-11-17)13-27(2)14-20-25-26-22(29-20)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3,(H,23,24,28)
• InChIKey: CSCFLWFXLUSDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.077038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8394107
• LogD (pH = 7.4): 2.1549094
• Log P: 2.2924094
• 摩尔折射率: 124.3488 cm^3
• 极化性: 42.51516 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.14
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6