(3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 863876
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(nc(ccn1)N)N1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1nccc(n1)N
• InChI: InChI=1S/C14H24N6O/c1-18-6-8-19(9-7-18)11-3-5-20(10-12(11)21)14-16-4-2-13(15)17-14/h2,4,11-12,21H,3,5-10H2,1H3,(H2,15,16,17)/t11-,12-/m1/s1
• InChIKey: ISWPLPLMGKKXJA-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(4-amino-2-pyrimidinyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204446
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.044337
• LogD (pH = 7.4): -1.2666363
• Log P: -0.21427207
• 摩尔折射率: 84.7091 cm^3
• 极化性: 31.454927 Å^3
• 极化表面积: 81.75 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -0.19
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 2