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

• ChemBase编号: 557450
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c([nH]c(=O)cc1c1ccccc1)c1ccc(CN(Cc2nnc(o2)C)C)cc1
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)c1[nH]c(=O)cc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-15-25-26-21(29-15)14-27(2)13-16-8-10-18(11-9-16)22-23-19(12-20(28)24-22)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,24,28)
• InChIKey: XMBRMUXIGGNZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.043903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54035
• LogD (pH = 7.4): 1.4369937
• Log P: 1.4865358
• 摩尔折射率: 113.5519 cm^3
• 极化性: 41.81384 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: 1.08
• LOG S: -2.95
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6