1-{4-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 436690
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CNc1ncnc2c1c(C)cc(n2)C)C(C)C
• InChI: InChI=1S/C19H27N5O/c1-12(2)19(25)24-7-5-15(6-8-24)10-20-17-16-13(3)9-14(4)23-18(16)22-11-21-17/h9,11-12,15H,5-8,10H2,1-4H3,(H,20,21,22,23)
• InChIKey: ULSBZGRKNGJXPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.959211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.191195
• LogD (pH = 7.4): 2.2021043
• Log P: 2.2022452
• 摩尔折射率: 102.0981 cm^3
• 极化性: 38.043423 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.49
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4