3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propan-1-ol

• ChemBase编号: 670755
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H35N5O2/c1-16(2)20-22-8-6-18(23-20)21(28)26-9-7-19(17(15-26)5-4-14-27)25-12-10-24(3)11-13-25/h6,8,16-17,19,27H,4-5,7,9-15H2,1-3H3/t17-,19+/m1/s1
• InChIKey: SLKOXCQJGYHJBH-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[2-(propan-2-yl)pyrimidine-4-carbonyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-isopropylpyrimidine-4-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2-isopropylpyrimidin-4-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0037994
• LogD (pH = 7.4): -0.28746867
• Log P: 1.1532415
• 摩尔折射率: 112.0962 cm^3
• 极化性: 42.9855 Å^3
• 极化表面积: 72.8 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: 1
• Log P: -0.61
• LOG S: -2.83
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6