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

• ChemBase编号: 781492
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: c1(nc(ccn1)NCC)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccc(n1)NCC
• InChI: InChI=1S/C19H34N6O/c1-3-20-18-6-8-21-19(22-18)25-9-7-17(16(15-25)5-4-14-26)24-12-10-23(2)11-13-24/h6,8,16-17,26H,3-5,7,9-15H2,1-2H3,(H,20,21,22)/t16-,17+/m1/s1
• InChIKey: VQPYONMCTUNQFF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[4-(ethylamino)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[4-(ethylamino)pyrimidin-2-yl]-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: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.13978
• LogD (pH = 7.4): -0.48992562
• Log P: 1.066317
• 摩尔折射率: 109.4011 cm^3
• 极化性: 40.65209 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.28
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7