1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 381827
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(=O)n(C2=CCN(c3nc(c(cn3)C)N(C)C)CC2)c2c([nH]1)cccc2
• Canonical SMILES: CN(c1nc(ncc1C)N1CCC(=CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H22N6O/c1-13-12-20-18(22-17(13)23(2)3)24-10-8-14(9-11-24)25-16-7-5-4-6-15(16)21-19(25)26/h4-8,12H,9-11H2,1-3H3,(H,21,26)
• InChIKey: SPDJSUFSTSKUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl}-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1,2,3,6-tetrahydropyridin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.716315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9252189
• LogD (pH = 7.4): 2.8971896
• Log P: 2.9759784
• 摩尔折射率: 106.8369 cm^3
• 极化性: 37.52653 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.26
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 3