2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 605882
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C[C@H](NC(=O)Cc2c(nc(nc2C)N)C)[C@H](C1)CCC)C1CCCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1c(C)nc(nc1C)N)C1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-4-7-15-11-25(16-8-5-6-9-16)12-18(15)24-19(26)10-17-13(2)22-20(21)23-14(17)3/h15-16,18H,4-12H2,1-3H3,(H,24,26)(H2,21,22,23)/t15-,18-/m0/s1
• InChIKey: TXSBGHRCIFAJJD-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3R,4S)-1-cyclopentyl-4-propylpyrrolidin-3-yl]acetamide
• 别名: 2-(2-amino-4,6-dimethyl-5-pyrimidinyl)-N-[(3R*,4S*)-1-cyclopentyl-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.5051985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6653644
• LogD (pH = 7.4): -0.3429035
• Log P: 1.9068267
• 摩尔折射率: 105.1955 cm^3
• 极化性: 40.262356 Å^3
• 极化表面积: 84.14 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6