5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine

• ChemBase编号: 707462
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3cnc(nc3)NCC)C[C@H](C1)CC2
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C19H29N5O/c1-2-20-19-21-8-15(9-22-19)12-23-10-14-6-7-17(23)13-24(11-14)18(25)16-4-3-5-16/h8-9,14,16-17H,2-7,10-13H2,1H3,(H,20,21,22)/t14-,17-/m1/s1
• InChIKey: AMKRCUPHCZDZEZ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1R,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-ethylpyrimidin-2-amine
• 别名: 5-{[(1R*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-ethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.46350485
• LogD (pH = 7.4): 1.098623
• Log P: 1.3679693
• 摩尔折射率: 100.2963 cm^3
• 极化性: 37.848675 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.37
• LOG S: -2.87
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5