N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 478758
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H27N5O2/c1-4-7-20-19-21-8-15(9-22-19)10-24-11-16(17(12-24)23-14(3)25)18-6-5-13(2)26-18/h5-6,8-9,16-17H,4,7,10-12H2,1-3H3,(H,23,25)(H,20,21,22)/t16-,17-/m1/s1
• InChIKey: VGKKBNVPKWAKRM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(5-methyl-2-furyl)-1-{[2-(propylamino)pyrimidin-5-yl]methyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.779956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0300411
• LogD (pH = 7.4): 0.610995
• Log P: 0.9701986
• 摩尔折射率: 102.4828 cm^3
• 极化性: 38.32972 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7