3-[(3R,4S)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 784978
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCN(CC1)C
• InChI: InChI=1S/C19H32N6O2/c1-14-12-17(22-19(20-2)21-14)25-7-6-16(15(13-25)4-5-18(26)27)24-10-8-23(3)9-11-24/h12,15-16H,4-11,13H2,1-3H3,(H,26,27)(H,20,21,22)/t15-,16+/m1/s1
• InChIKey: RJTWFDDUNSZEKH-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-[6-methyl-2-(methylamino)pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6559362
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.518702
• LogD (pH = 7.4): -2.1946917
• Log P: -1.9030106
• 摩尔折射率: 108.9807 cm^3
• 极化性: 40.48168 Å^3
• 极化表面积: 84.83 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: 2
• Log P: -0.39
• LOG S: -3.68
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 6