4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 735857
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1c(N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• InChI: InChI=1S/C18H28N6/c1-13-3-4-14-11-24(12-15(14)9-13)17-10-16(20-18(19)21-17)23-7-5-22(2)6-8-23/h3,10,14-15H,4-9,11-12H2,1-2H3,(H2,19,20,21)/t14-,15+/m1/s1
• InChIKey: GGFHJJCMQWQVIP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-6-(4-methyl-1-piperazinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.025824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29588345
• LogD (pH = 7.4): 2.2379813
• Log P: 2.594312
• 摩尔折射率: 102.1856 cm^3
• 极化性: 36.828384 Å^3
• 极化表面积: 61.52 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.19
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 2