1,3,5-trimethyl-7-[6-(piperidin-4-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonane

• ChemBase编号: 768157
• 分子式: C19H31N5
• 平均质量: 329.48294
• 单一同位素质量: 329.25794602
• SMILES: N1(c2cc(ncn2)C2CCNCC2)CC2(CC(C1)(CN(C2)C)C)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2)C)c1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C19H31N5/c1-18-9-19(2,11-23(3)10-18)13-24(12-18)17-8-16(21-14-22-17)15-4-6-20-7-5-15/h8,14-15,20H,4-7,9-13H2,1-3H3
• InChIKey: DXZKCWKBYOQYFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-7-[6-(piperidin-4-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonane
• IUPAC传统名: 1,3,5-trimethyl-7-[6-(piperidin-4-yl)pyrimidin-4-yl]-3,7-diazabicyclo[3.3.1]nonane
• 别名: 1,3,5-trimethyl-7-(6-piperidin-4-ylpyrimidin-4-yl)-3,7-diazabicyclo[3.3.1]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3201666
• LogD (pH = 7.4): -1.8912739
• Log P: 1.9892796
• 摩尔折射率: 99.3838 cm^3
• 极化性: 38.08957 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.01
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2