N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide

• ChemBase编号: 317223
• 分子式: C26H38N6O
• 平均质量: 450.61952
• 单一同位素质量: 450.31070987
• SMILES: n1c(nc(cc1N1CCC(CC1)CCC(=O)NC1CN(Cc2ccccc2)CC1)C)N(C)C
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C26H38N6O/c1-20-17-24(29-26(27-20)30(2)3)32-15-11-21(12-16-32)9-10-25(33)28-23-13-14-31(19-23)18-22-7-5-4-6-8-22/h4-8,17,21,23H,9-16,18-19H2,1-3H3,(H,28,33)
• InChIKey: GMMCJNSJMABIMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(1-benzylpyrrolidin-3-yl)-3-{1-[2-(dimethylamino)-6-methylpyrimidin-4-yl]piperidin-4-yl}propanamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-3-{1-[2-(dimethylamino)-6-methyl-4-pyrimidinyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.508892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.97597164
• LogD (pH = 7.4): 2.0748627
• Log P: 3.4847705
• 摩尔折射率: 135.9057 cm^3
• 极化性: 51.071808 Å^3
• 极化表面积: 64.6 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: 1
• Log P: 4.3
• LOG S: -6.27
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 7