3-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 595996
• 分子式: C18H32N6O2
• 平均质量: 364.48568
• 单一同位素质量: 364.25867429
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)cc(nc1N)OC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C18H32N6O2/c1-22-7-9-23(10-8-22)15-5-6-24(13-14(15)4-3-11-25)16-12-17(26-2)21-18(19)20-16/h12,14-15,25H,3-11,13H2,1-2H3,(H2,19,20,21)/t14-,15+/m1/s1
• InChIKey: AGWMBUKEGYULPP-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.218067
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.5331588
• LogD (pH = 7.4): -0.7763425
• Log P: 0.84459114
• 摩尔折射率: 105.9358 cm^3
• 极化性: 39.50174 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.15
• LOG S: -0.98
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6