4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 561487
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: n1c(N2CCC(N3C[C@H]4[C@@H](C3)NCCC4)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C20H33N5/c1-14(2)20-22-15(3)11-19(23-20)24-9-6-17(7-10-24)25-12-16-5-4-8-21-18(16)13-25/h11,14,16-18,21H,4-10,12-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: BGVQYMOWULPXGJ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-6-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{4-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]piperidin-1-yl}-2-isopropyl-6-methylpyrimidine
• 别名: (4aS*,7aS*)-6-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8364165
• LogD (pH = 7.4): -0.61046267
• Log P: 2.7910187
• 摩尔折射率: 103.9096 cm^3
• 极化性: 39.85624 Å^3
• 极化表面积: 44.29 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: -2.86
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 3