[(2S,4R)-1-methyl-4-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol

• ChemBase编号: 429419
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N[C@@H]2C[C@H](N(C2)C)CO)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N[C@H]1CN([C@@H](C1)CO)C
• InChI: InChI=1S/C19H33N5O/c1-4-5-18-20-14(2)10-19(22-18)24-8-6-15(7-9-24)21-16-11-17(13-25)23(3)12-16/h10,15-17,21,25H,4-9,11-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: NMTINGYYWDFTJF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-methyl-4-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-methyl-4-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl]methanol
• 别名: ((2S,4R)-1-methyl-4-{[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]amino}pyrrolidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.110346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6639528
• LogD (pH = 7.4): -0.85723543
• Log P: 1.6095195
• 摩尔折射率: 102.6128 cm^3
• 极化性: 39.356884 Å^3
• 极化表面积: 64.52 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.19
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 6