1-(4-cyclopentylpyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase编号: 761274
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(nc(C2CCCC2)ccn1)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N5/c1-2-5-18(4-1)19-8-11-22-20(23-19)25-13-3-12-24(14-15-25)16-17-6-9-21-10-7-17/h6-11,18H,1-5,12-16H2
• InChIKey: AKWOCAFEDUVTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(pyridin-4-ylmethyl)-1,4-diazepane
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-4-(pyridin-4-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): 0.55761886
• LogD (pH = 7.4): 2.3267324
• Log P: 3.050749
• 摩尔折射率: 101.6608 cm^3
• 极化性: 38.623158 Å^3
• 极化表面积: 45.15 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: 3.3
• LOG S: -2.17
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4