3-(1H-1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 780757
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1cn(c2c1cccc2)CCC(=O)NCc1cc(N2CCOCC2)ncn1
• Canonical SMILES: O=C(CCn1cnc2c1cccc2)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c26-19(5-6-25-14-23-16-3-1-2-4-17(16)25)20-12-15-11-18(22-13-21-15)24-7-9-27-10-8-24/h1-4,11,13-14H,5-10,12H2,(H,20,26)
• InChIKey: NOLGHKLWSPFYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 3-(1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 3-(1H-benzimidazol-1-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.054066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6522319
• LogD (pH = 7.4): 0.97471
• Log P: 0.9813451
• 摩尔折射率: 101.9394 cm^3
• 极化性: 39.4848 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.9
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6