N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyrrolidine-1-carbonyl)piperidin-4-amine

• ChemBase编号: 721693
• 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(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)Nc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C19H26N6O/c1-13-11-14(2)22-17-16(13)18(21-12-20-17)23-15-5-9-25(10-6-15)19(26)24-7-3-4-8-24/h11-12,15H,3-10H2,1-2H3,(H,20,21,22,23)
• InChIKey: AKMSVVWDZHIGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyrrolidine-1-carbonyl)piperidin-4-amine
• IUPAC传统名: N-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(pyrrolidine-1-carbonyl)piperidin-4-amine
• 别名: 5,7-dimethyl-N-[1-(pyrrolidin-1-ylcarbonyl)piperidin-4-yl]pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.12679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0071797
• LogD (pH = 7.4): 1.017592
• Log P: 1.0177264
• 摩尔折射率: 104.0898 cm^3
• 极化性: 38.455112 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2