1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 361524
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C[C@@H]([C@H](C1)Nc1nc(ncc1)C)C(C)C)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@H](C1)C(C)C)Nc1ccnc(n1)C
• InChI: InChI=1S/C16H26N4OS/c1-11(2)13-9-20(16(21)6-8-22-4)10-14(13)19-15-5-7-17-12(3)18-15/h5,7,11,13-14H,6,8-10H2,1-4H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: JXVUMDHXYKVIQT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-(propan-2-yl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-isopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 18.920177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2801031
• LogD (pH = 7.4): 2.1529036
• Log P: 2.193552
• 摩尔折射率: 93.3581 cm^3
• 极化性: 35.238922 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6