1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 434854
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(c2nc(nc(c2)CN)C)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N6O/c1-12-20-13(11-19)10-17(21-12)23-8-6-14(7-9-23)24-16-5-3-2-4-15(16)22-18(24)25/h2-5,10,14H,6-9,11,19H2,1H3,(H,22,25)
• InChIKey: BNFJTHCKFAQRRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.898586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70018524
• LogD (pH = 7.4): 0.98349935
• Log P: 2.0787437
• 摩尔折射率: 98.6137 cm^3
• 极化性: 36.3124 Å^3
• 极化表面积: 87.38 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: 0.3
• LOG S: -3.23
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 3