N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 626634
• 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)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C19H29N5/c1-5-24(4)19(9-7-6-8-10-19)12-20-17-16-14(2)11-15(3)23-18(16)22-13-21-17/h11,13H,5-10,12H2,1-4H3,(H,20,21,22,23)
• InChIKey: JVSNREMVPYOICT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.90259
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11786124
• LogD (pH = 7.4): 0.79407495
• Log P: 3.3429136
• 摩尔折射率: 102.0279 cm^3
• 极化性: 38.37832 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: 3.29
• LOG S: -3.39
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5