3-[(3R,4S)-1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 655445
• 分子式: C18H30N6O4
• 平均质量: 394.4686
• 单一同位素质量: 394.23285347
• SMILES: n1c(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H30N6O4/c19-18-21-15(20-4-8-25)11-16(22-18)24-5-3-14(23-6-9-28-10-7-23)13(12-24)1-2-17(26)27/h11,13-14,25H,1-10,12H2,(H,26,27)(H3,19,20,21,22)/t13-,14+/m1/s1
• InChIKey: MGWMIDWFBXEBJD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-((3R*,4S*)-1-{2-amino-6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-morpholin-4-ylpiperidin-3-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5955107
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): -4.092357
• LogD (pH = 7.4): -2.9582834
• Log P: -3.023987
• 摩尔折射率: 108.7198 cm^3
• 极化性: 39.721985 Å^3
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.5
• LOG S: -4.57
• 极化表面积: 137.07 Å^2
• 可自由旋转的化学键: 8