2-(1H-1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide

• ChemBase编号: 349401
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(cnc2c1cccc2)C(C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-14(25-13-23-16-4-2-3-5-17(16)25)19(26)20-11-15-10-18(22-12-21-15)24-6-8-27-9-7-24/h2-5,10,12-14H,6-9,11H2,1H3,(H,20,26)
• InChIKey: DWGOKOWKNLRUQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}propanamide
• 别名: 2-(1H-benzimidazol-1-yl)-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.225493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0233214
• LogD (pH = 7.4): 1.3076675
• Log P: 1.3130966
• 摩尔折射率: 101.7339 cm^3
• 极化性: 39.484337 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5