N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 441624
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C1)Cc1cnc(nc1)c1ncccc1)CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-3-6-15-12-23(13-17(15)22-26(2,24)25)11-14-9-20-18(21-10-14)16-7-4-5-8-19-16/h4-5,7-10,15,17,22H,3,6,11-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: JZEUDMSVVBWZRD-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-4-propyl-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]methanesulfonamide
• 别名: N-((3S*,4R*)-4-propyl-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.586439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4641638
• LogD (pH = 7.4): 1.1497529
• Log P: 1.4727432
• 摩尔折射率: 111.3268 cm^3
• 极化性: 40.606575 Å^3
• 极化表面积: 88.08 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.05
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6