1-(3-methylpyridin-4-yl)-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 386598
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(ncc(s1)CN1CCN(c2c(cncc2)C)CCC1)N1CCOCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C19H27N5OS/c1-16-13-20-4-3-18(16)23-6-2-5-22(7-8-23)15-17-14-21-19(26-17)24-9-11-25-12-10-24/h3-4,13-14H,2,5-12,15H2,1H3
• InChIKey: NEQUJJKCXXDNII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(3-methyl-4-pyridinyl)-4-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1265184
• LogD (pH = 7.4): 0.7019056
• Log P: 2.3736167
• 摩尔折射率: 106.8679 cm^3
• 极化性: 40.015736 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 0.59
• LOG S: -1.42
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4