N-[(3S,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 447551
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(c2nc(nc(c2)OC(C)C)N)C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)c1cc(OC(C)C)nc(n1)N
• InChI: InChI=1S/C18H25N5O3/c1-10(2)25-17-7-16(21-18(19)22-17)23-8-13(14(9-23)20-12(4)24)15-6-5-11(3)26-15/h5-7,10,13-14H,8-9H2,1-4H3,(H,20,24)(H2,19,21,22)/t13-,14-/m1/s1
• InChIKey: ZDSIKPBFVLKITL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-amino-6-(propan-2-yloxy)pyrimidin-4-yl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-amino-6-isopropoxypyrimidin-4-yl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-amino-6-isopropoxy-4-pyrimidinyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• 摩尔折射率: 99.8603 cm^3
• 极化性: 36.82065 Å^3
• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.870208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49944034
• LogD (pH = 7.4): 1.6583337
• Log P: 1.760438

Provided by Chembridge

• 极化表面积: 106.51 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.61