N-cyclopropyl-2-[4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide

• ChemBase编号: 707746
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CCN(CC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CN1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H26N6O/c1-12-9-13(2)22-18-17(12)19(21-11-20-18)24-15-5-7-25(8-6-15)10-16(26)23-14-3-4-14/h9,11,14-15H,3-8,10H2,1-2H3,(H,23,26)(H,20,21,22,24)
• InChIKey: FOOYPBDSANEREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]acetamide
• 别名: N-cyclopropyl-2-{4-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.215794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1856945
• LogD (pH = 7.4): 0.37205344
• Log P: 0.6315093
• 摩尔折射率: 103.8222 cm^3
• 极化性: 38.842987 Å^3
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.82
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5