N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 565904
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-22-8-16(9-23-20)13-25-11-15-5-6-18(25)14-26(12-15)19(27)17-4-3-7-21-10-17/h3-4,7-10,15,18H,5-6,11-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: QXTHUJUETWKGTC-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[(1R,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-{[(1R*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.60374933
• LogD (pH = 7.4): 0.8626181
• Log P: 1.0585642
• 摩尔折射率: 106.2959 cm^3
• 极化性: 39.692287 Å^3
• 极化表面积: 65.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.45
• 极化表面积: 65.46 Å^2