1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidine-4-carboxamide

• ChemBase编号: 574324
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCCN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CCCNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C18H26N6O/c1-12-10-13(2)23-18-15(12)17(21-11-22-18)20-6-3-7-24-8-4-14(5-9-24)16(19)25/h10-11,14H,3-9H2,1-2H3,(H2,19,25)(H,20,21,22,23)
• InChIKey: NMMIMBOYTOQAIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[3-({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)propyl]piperidine-4-carboxamide
• 别名: 1-{3-[(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)amino]propyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.415415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6473525
• LogD (pH = 7.4): -1.0752211
• Log P: 0.5891942
• 摩尔折射率: 101.445 cm^3
• 极化性: 37.72942 Å^3
• 极化表面积: 97.03 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: 0.56
• LOG S: -2.17
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6