5,7-dimethyl-N-{2-[1-(propan-2-yl)piperidin-2-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 372397
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC1N(C(C)C)CCCC1
• Canonical SMILES: CC(N1CCCCC1CCNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H29N5/c1-13(2)24-10-6-5-7-16(24)8-9-20-18-17-14(3)11-15(4)23-19(17)22-12-21-18/h11-13,16H,5-10H2,1-4H3,(H,20,21,22,23)
• InChIKey: UQHIUKOXBMXYLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.065634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.45117828
• LogD (pH = 7.4): 0.5368954
• Log P: 3.0065422
• 摩尔折射率: 102.2205 cm^3
• 极化性: 38.378338 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.32
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5