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

• ChemBase编号: 609517
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1(CC1)COCC
• Canonical SMILES: CCOCC1(CC1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C16H22N4O/c1-4-21-9-16(5-6-16)8-17-14-13-11(2)7-12(3)20-15(13)19-10-18-14/h7,10H,4-6,8-9H2,1-3H3,(H,17,18,19,20)
• InChIKey: MJFFMFVJIDDYSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.621359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.11117
• LogD (pH = 7.4): 2.122023
• Log P: 2.1221633
• 摩尔折射率: 85.971 cm^3
• 极化性: 32.002026 Å^3
• 极化表面积: 59.93 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.89
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6