1-(2-methyl-6-propylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

• ChemBase编号: 323999
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H27N5/c1-3-7-17-14-19(22-16(2)21-17)24-11-6-10-23(12-13-24)15-18-8-4-5-9-20-18/h4-5,8-9,14H,3,6-7,10-13,15H2,1-2H3
• InChIKey: XUGHKSNHJFAHKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-propylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(2-methyl-6-propylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-(2-methyl-6-propylpyrimidin-4-yl)-4-(pyridin-2-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16410609
• LogD (pH = 7.4): 2.862065
• Log P: 3.2050207
• 摩尔折射率: 98.7572 cm^3
• 极化性: 37.431713 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -1.59
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5