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

• ChemBase编号: 542163
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nc(ncc1)N
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)N
• InChI: InChI=1S/C20H25N5O/c1-26-15-4-2-13(3-5-15)16-12-25(17-6-9-22-20(21)23-17)18-14-7-10-24(11-8-14)19(16)18/h2-6,9,14,16,18-19H,7-8,10-12H2,1H3,(H2,21,22,23)/t16-,18+,19+/m0/s1
• InChIKey: MAQQUSUKJFONPD-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.822899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6470181
• LogD (pH = 7.4): 0.9408016
• Log P: 2.3814042
• 摩尔折射率: 103.6223 cm^3
• 极化性: 38.759212 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: 2.53
• LOG S: -2.92
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3