N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 634639
• 分子式: C16H24FN5OS
• 平均质量: 353.4580632
• 单一同位素质量: 353.16855963
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)CCSC)C2CC2)ncc(c1NC)F
• Canonical SMILES: CSCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C16H24FN5OS/c1-18-15-12(17)7-19-16(21-15)22-8-11(10-3-4-10)13(9-22)20-14(23)5-6-24-2/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,20,23)(H,18,19,21)/t11-,13+/m1/s1
• InChIKey: CYQMQOGAULCDDO-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidin-3-yl]-3-(methylsulfanyl)propanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-pyrrolidinyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6660557
• LogD (pH = 7.4): 1.8195072
• Log P: 1.8218963
• 摩尔折射率: 96.6258 cm^3
• 极化性: 35.45417 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: 3
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.25
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7