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

• ChemBase编号: 625872
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1
• InChI: InChI=1S/C19H25N7O/c1-2-21-19-23-7-15(8-24-19)12-25-10-14-3-4-16(25)13-26(11-14)18(27)17-9-20-5-6-22-17/h5-9,14,16H,2-4,10-13H2,1H3,(H,21,23,24)/t14-,16-/m1/s1
• InChIKey: YINXAWLDVQDXIX-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5919298
• LogD (pH = 7.4): -0.20663196
• Log P: -0.051715694
• 摩尔折射率: 104.2808 cm^3
• 极化性: 38.81951 Å^3
• 极化表面积: 87.14 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.85
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 5