N-propyl-5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 862671
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C21H30N6/c1-2-7-23-21-24-10-19(11-25-21)15-27-14-18-5-6-20(27)16-26(13-18)12-17-4-3-8-22-9-17/h3-4,8-11,18,20H,2,5-7,12-16H2,1H3,(H,23,24,25)/t18-,20+/m0/s1
• InChIKey: BLQZQFAVOMZGJD-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-propyl-5-{[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• 别名: N-propyl-5-{[(1S*,5R*)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0620358
• LogD (pH = 7.4): 0.97307944
• Log P: 1.9460331
• 摩尔折射率: 111.0046 cm^3
• 极化性: 42.06912 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -0.54
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7