2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 489105
• 分子式: C15H26N6O2
• 平均质量: 322.40594
• 单一同位素质量: 322.2117241
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@H](C1)NC(=O)CN)C(C)C
• Canonical SMILES: OCCNc1ncnc(c1)N1C[C@@H]([C@H](C1)NC(=O)CN)C(C)C
• InChI: InChI=1S/C15H26N6O2/c1-10(2)11-7-21(8-12(11)20-15(23)6-16)14-5-13(17-3-4-22)18-9-19-14/h5,9-12,22H,3-4,6-8,16H2,1-2H3,(H,20,23)(H,17,18,19)/t11-,12+/m1/s1
• InChIKey: VMDKHXRTBIAVHZ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N~1~-((3R*,4S*)-1-{6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}-4-isopropyl-3-pyrrolidinyl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.910007
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -4.5148835
• LogD (pH = 7.4): -1.574417
• Log P: -0.61378336
• 摩尔折射率: 91.1499 cm^3
• 极化性: 33.726936 Å^3
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.02
• LOG S: -2.42
• 极化表面积: 116.4 Å^2
• 可自由旋转的化学键: 7