5-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 526528
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1nc(N2CC(O)CCC2)ccn1)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C19H24N6O2/c1-23-15-6-5-13(10-16(15)24(2)19(23)27)11-21-18-20-8-7-17(22-18)25-9-3-4-14(26)12-25/h5-8,10,14,26H,3-4,9,11-12H2,1-2H3,(H,20,21,22)
• InChIKey: CIOUJVWOEVCCEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 14.535309
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.44530147
• LogD (pH = 7.4): 1.5122232
• Log P: 1.6658989
• 摩尔折射率: 105.8889 cm^3
• 极化性: 38.48146 Å^3
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 88.21 Å^2
• 可自由旋转的化学键: 4