5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

• ChemBase编号: 733787
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]2[C@@H](C1)NCCC2
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CCCN2
• InChI: InChI=1S/C18H28N6O/c1-13-15(10-20-18(21-13)23-8-6-22(2)7-9-23)17(25)24-11-14-4-3-5-19-16(14)12-24/h10,14,16,19H,3-9,11-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: QUSMWGFHBUXCGZ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridine-6-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• IUPAC传统名: 5-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridine-6-carbonyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
• 别名: (4aS*,7aS*)-6-{[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]carbonyl}octahydro-1H-pyrrolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7073526
• LogD (pH = 7.4): -2.2136812
• Log P: 0.14720531
• 摩尔折射率: 99.1871 cm^3
• 极化性: 37.252083 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.09
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 2