(3aR,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 725292
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: N1(C(=O)c2c(nc(N3CCN(CC3)C)nc2)C)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H27N5O/c1-14-17(11-20-19(21-14)23-9-7-22(2)8-10-23)18(25)24-12-15-5-3-4-6-16(15)13-24/h3-4,11,15-16H,5-10,12-13H2,1-2H3/t15-,16+
• InChIKey: RDNDITFQSXWILR-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carbonyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-{[4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinyl]carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.35721382
• LogD (pH = 7.4): 1.1125771
• Log P: 1.3122804
• 摩尔折射率: 101.6109 cm^3
• 极化性: 37.319378 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2