6-methyl-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 485507
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1nc(cn1CCc1[nH]c(=O)cc(n1)C)CC(c1ccccc1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C18H21N5O/c1-13(15-6-4-3-5-7-15)10-16-12-23(22-21-16)9-8-17-19-14(2)11-18(24)20-17/h3-7,11-13H,8-10H2,1-2H3,(H,19,20,24)
• InChIKey: BKDPLUXEHADBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-{2-[4-(2-phenylpropyl)-1,2,3-triazol-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 6-methyl-2-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.243702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3487666
• LogD (pH = 7.4): 2.3433871
• Log P: 2.3488584
• 摩尔折射率: 105.0905 cm^3
• 极化性: 35.00107 Å^3
• 极化表面积: 72.17 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.56
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6