N-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide

• ChemBase编号: 364580
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(c2nc(ncc2CCC)C)C[C@@H]([C@H](C1)NC(=O)CNC)C(C)C
• Canonical SMILES: CCCc1cnc(nc1N1C[C@@H]([C@H](C1)C(C)C)NC(=O)CNC)C
• InChI: InChI=1S/C18H31N5O/c1-6-7-14-8-20-13(4)21-18(14)23-10-15(12(2)3)16(11-23)22-17(24)9-19-5/h8,12,15-16,19H,6-7,9-11H2,1-5H3,(H,22,24)/t15-,16+/m1/s1
• InChIKey: BVZBTBMNEUXJIK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methylamino)acetamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(2-methyl-5-propyl-4-pyrimidinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 15.355974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2216614
• LogD (pH = 7.4): 1.0197004
• Log P: 2.4544854
• 摩尔折射率: 97.9925 cm^3
• 极化性: 37.307858 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.64
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7