2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 749463
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c2c(nc1)cc(c(c2)C)C)Cc1nc(cc(=O)[nH]1)C1CNCCC1
• Canonical SMILES: Cc1cc2ncn(c2cc1C)Cc1nc(cc(=O)[nH]1)C1CCCNC1
• InChI: InChI=1S/C19H23N5O/c1-12-6-16-17(7-13(12)2)24(11-21-16)10-18-22-15(8-19(25)23-18)14-4-3-5-20-9-14/h6-8,11,14,20H,3-5,9-10H2,1-2H3,(H,22,23,25)
• InChIKey: KVMROZKJLPQVDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)methyl]-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(5,6-dimethyl-1,3-benzodiazol-1-yl)methyl]-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[(5,6-dimethyl-1H-benzimidazol-1-yl)methyl]-6-piperidin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.974411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0855157
• LogD (pH = 7.4): -0.5884525
• Log P: 0.6890292
• 摩尔折射率: 98.6843 cm^3
• 极化性: 38.35361 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.7
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3