N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 542321
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nc(c(C(=O)N[C@H]2[C@H](O)CNCC2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C16H26N6O2/c1-11-12(15(24)20-13-3-4-17-10-14(13)23)9-18-16(19-11)22-7-5-21(2)6-8-22/h9,13-14,17,23H,3-8,10H2,1-2H3,(H,20,24)/t13-,14-/m1/s1
• InChIKey: OJWLYOFRIUXBMJ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.888867
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.985126
• LogD (pH = 7.4): -3.3451228
• Log P: -1.157165
• 摩尔折射率: 92.9671 cm^3
• 极化性: 34.943207 Å^3
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.7
• 极化表面积: 93.62 Å^2
• 可自由旋转的化学键: 3