3-ethoxy-N-[(3R,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 430512
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(c2nc(ccn2)NC)C[C@@H]([C@H](C1)NC(=O)CCOCC)C(C)C
• Canonical SMILES: CCOCCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)c1nccc(n1)NC
• InChI: InChI=1S/C17H29N5O2/c1-5-24-9-7-16(23)20-14-11-22(10-13(14)12(2)3)17-19-8-6-15(18-4)21-17/h6,8,12-14H,5,7,9-11H2,1-4H3,(H,20,23)(H,18,19,21)/t13-,14+/m1/s1
• InChIKey: YXKZSPMJSJQAQR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-N-[(3R,4S)-1-[4-(methylamino)pyrimidin-2-yl]-4-(propan-2-yl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-ethoxy-N-[(3R,4S)-4-isopropyl-1-[4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
• 别名: 3-ethoxy-N-{(3R*,4S*)-4-isopropyl-1-[4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.400872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.28350654
• LogD (pH = 7.4): 1.3506056
• Log P: 1.5044761
• 摩尔折射率: 97.0318 cm^3
• 极化性: 35.943516 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.94
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8