(2S,4R)-N-methyl-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 351724
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1nc(nc(c1)CCC)C)C1CCOCC1
• Canonical SMILES: CCCc1cc(N[C@H]2CN([C@@H](C2)C(=O)NC)C2CCOCC2)nc(n1)C
• InChI: InChI=1S/C19H31N5O2/c1-4-5-14-11-18(22-13(2)21-14)23-15-10-17(19(25)20-3)24(12-15)16-6-8-26-9-7-16/h11,15-17H,4-10,12H2,1-3H3,(H,20,25)(H,21,22,23)/t15-,17+/m1/s1
• InChIKey: WOSXPZLXCCVKGC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-4-[(2-methyl-6-propylpyrimidin-4-yl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.2639
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6306794
• LogD (pH = 7.4): 0.33122116
• Log P: 1.0255504
• 摩尔折射率: 103.2834 cm^3
• 极化性: 39.12383 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.07
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6