3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 579644
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: N1(c2cc(ncn2)N(C)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCC(=O)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H32N6O2/c1-22(2)17-12-18(21-14-20-17)25-7-6-16(15(13-25)4-5-19(26)27)24-10-8-23(3)9-11-24/h12,14-16H,4-11,13H2,1-3H3,(H,26,27)/t15-,16+/m1/s1
• InChIKey: YYYOVCLNVFXNOA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[6-(dimethylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.679341
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6103213
• LogD (pH = 7.4): -1.4516828
• Log P: -1.4108745
• 摩尔折射率: 108.9915 cm^3
• 极化性: 40.55367 Å^3
• 极化表面积: 76.04 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: 0.42
• LOG S: -4.37
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6