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

• ChemBase编号: 759320
• 分子式: C17H29N7O2
• 平均质量: 363.45786
• 单一同位素质量: 363.2382732
• SMILES: n1c(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCC(=O)O)cc(nc1N)N
• Canonical SMILES: CN1CCN(CC1)[C@H]1CCN(C[C@H]1CCC(=O)O)c1cc(N)nc(n1)N
• InChI: InChI=1S/C17H29N7O2/c1-22-6-8-23(9-7-22)13-4-5-24(11-12(13)2-3-16(25)26)15-10-14(18)20-17(19)21-15/h10,12-13H,2-9,11H2,1H3,(H,25,26)(H4,18,19,20,21)/t12-,13+/m1/s1
• InChIKey: GAPHTTVQGBITFM-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6510677
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.8443441
• LogD (pH = 7.4): -2.5839837
• Log P: -2.5048335
• 摩尔折射率: 103.9097 cm^3
• 极化性: 38.0345 Å^3
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.9
• LOG S: -3.15
• 极化表面积: 124.84 Å^2
• 可自由旋转的化学键: 5