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

• ChemBase编号: 579662
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3cnc(nc3)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)20-22-9-16(10-23-20)13-25-11-15-6-7-17(25)14-26(12-15)19(27)18-5-3-4-8-21-18/h3-5,8-10,15,17H,6-7,11-14H2,1-2H3/t15-,17-/m1/s1
• InChIKey: KAARKZWSAYEEJH-NVXWUHKLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18215382
• LogD (pH = 7.4): 1.2605848
• Log P: 1.4444145
• 摩尔折射率: 105.9239 cm^3
• 极化性: 39.697227 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.38
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4