2-amino-N-[(3R,4S)-4-(propan-2-yl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 377483
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(c2c(C(C)C)cncn2)C[C@@H]([C@H](C1)NC(=O)CN)C(C)C
• Canonical SMILES: NCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1ncncc1C(C)C
• InChI: InChI=1S/C16H27N5O/c1-10(2)12-6-18-9-19-16(12)21-7-13(11(3)4)14(8-21)20-15(22)5-17/h6,9-11,13-14H,5,7-8,17H2,1-4H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: YZKLCOHFWQRKMN-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-(propan-2-yl)-1-[5-(propan-2-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-isopropyl-1-(5-isopropylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
• 别名: N~1~-[(3R*,4S*)-4-isopropyl-1-(5-isopropyl-4-pyrimidinyl)-3-pyrrolidinyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.233984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3644136
• LogD (pH = 7.4): 0.4426461
• Log P: 1.2540921
• 摩尔折射率: 88.5411 cm^3
• 极化性: 33.70302 Å^3
• 极化表面积: 84.14 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: 1.65
• LOG S: -2.84
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5