2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyrimidin-4-amine

• ChemBase编号: 646791
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(c2nc(ccn2)N)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccc(n1)N
• InChI: InChI=1S/C20H25N5O/c1-26-16-5-3-2-4-14(16)15-12-25(20-22-9-6-17(21)23-20)18-13-7-10-24(11-8-13)19(15)18/h2-6,9,13,15,18-19H,7-8,10-12H2,1H3,(H2,21,22,23)/t15-,18+,19+/m0/s1
• InChIKey: WZTLTMPWBYOQJN-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pyrimidin-4-amine
• 别名: 2-[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94066215
• LogD (pH = 7.4): 1.3336526
• Log P: 2.3814042
• 摩尔折射率: 103.6223 cm^3
• 极化性: 38.76094 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.82
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3