N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase编号: 464231
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCCSC)NC(=O)c1cnc(nc1)NC
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C17H27N5OS/c1-18-17-19-8-13(9-20-17)16(23)21-15-11-22(6-3-7-24-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,21,23)(H,18,19,20)/t14-,15+/m1/s1
• InChIKey: DMJZGFCUFKPCDU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.813951
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.209374
• LogD (pH = 7.4): -0.62183166
• Log P: 0.9978841
• 摩尔折射率: 101.024 cm^3
• 极化性: 37.749535 Å^3
• 极化表面积: 70.15 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: 0.81
• LOG S: -2.44
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8