2-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase编号: 676157
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1Nc1cc(nc(n1)C)C1CCNCC1
• InChI: InChI=1S/C19H32N6O/c1-14-21-16(15-3-5-20-6-4-15)11-19(22-14)23-17-12-26-13-18(17)25-9-7-24(2)8-10-25/h11,15,17-18,20H,3-10,12-13H2,1-2H3,(H,21,22,23)/t17-,18-/m0/s1
• InChIKey: PZBUTXUTTXOEBD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-6-(piperidin-4-yl)pyrimidin-4-amine
• 别名: 2-methyl-N-[(3R*,4R*)-4-(4-methylpiperazin-1-yl)tetrahydrofuran-3-yl]-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.483397
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.139913
• LogD (pH = 7.4): -2.4635465
• Log P: 0.6117066
• 摩尔折射率: 105.3612 cm^3
• 极化性: 40.228065 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.18
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 4