N-[(3S,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 663040
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(c2nc(nc(c2)OC)N)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C18H23N5O3/c1-11(24)20-15-10-23(16-8-17(26-3)22-18(19)21-16)9-14(15)12-4-6-13(25-2)7-5-12/h4-8,14-15H,9-10H2,1-3H3,(H,20,24)(H2,19,21,22)/t14-,15+/m0/s1
• InChIKey: KAVYPQCRSWITPV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-amino-6-methoxy-4-pyrimidinyl)-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.004292
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.15536025
• LogD (pH = 7.4): 1.3483847
• Log P: 1.4644041
• 摩尔折射率: 99.8223 cm^3
• 极化性: 37.005722 Å^3
• 极化表面积: 102.6 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: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 102.6 Å^2
• 可自由旋转的化学键: 5