N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 539931
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C(=O)C)C2)C2CC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C20H23N5O2/c1-12(26)25-10-16(13-7-8-13)17(11-25)23-19(27)15-9-22-20(21)24-18(15)14-5-3-2-4-6-14/h2-6,9,13,16-17H,7-8,10-11H2,1H3,(H,23,27)(H2,21,22,24)/t16-,17+/m1/s1
• InChIKey: QNHRBNBOAAKRGV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-amino-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613781
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9466584
• LogD (pH = 7.4): 0.94789785
• Log P: 0.9479137
• 摩尔折射率: 102.7287 cm^3
• 极化性: 39.790462 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.75
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 4