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

• ChemBase编号: 546894
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(c2nc(nc(c2)OC)N)C[C@@H]([C@@H](NC(=O)C2CCC2)C1)C(C)C
• Canonical SMILES: COc1cc(nc(n1)N)N1C[C@@H]([C@H](C1)C(C)C)NC(=O)C1CCC1
• InChI: InChI=1S/C17H27N5O2/c1-10(2)12-8-22(14-7-15(24-3)21-17(18)20-14)9-13(12)19-16(23)11-5-4-6-11/h7,10-13H,4-6,8-9H2,1-3H3,(H,19,23)(H2,18,20,21)/t12-,13+/m1/s1
• InChIKey: WYRYMXDKRZTHPU-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1328131
• LogD (pH = 7.4): 2.3274696
• Log P: 2.444224
• 摩尔折射率: 94.4139 cm^3
• 极化性: 35.210026 Å^3
• 极化表面积: 93.37 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.11
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5