N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 750631
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)c2ccncc2)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)c1ccncc1
• InChI: InChI=1S/C20H26N6O/c1-2-22-20-23-9-16(10-24-20)13-25-11-15-3-4-18(25)14-26(12-15)19(27)17-5-7-21-8-6-17/h5-10,15,18H,2-4,11-14H2,1H3,(H,22,23,24)/t15-,18-/m1/s1
• InChIKey: UXXYDVCQPNFTKO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[(1R*,5R*)-3-isonicotinoyl-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.90807194
• LogD (pH = 7.4): 0.5739277
• Log P: 0.7801064
• 摩尔折射率: 106.8097 cm^3
• 极化性: 39.69195 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.1
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5