N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 589051
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(cc(n1)C)NC1(COC)CCCC1)c1cnccc1
• Canonical SMILES: COCC1(CCCC1)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H22N4O/c1-13-10-15(21-17(12-22-2)7-3-4-8-17)20-16(19-13)14-6-5-9-18-11-14/h5-6,9-11H,3-4,7-8,12H2,1-2H3,(H,19,20,21)
• InChIKey: PIPDHAZJTUDBRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[1-(methoxymethyl)cyclopentyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.589516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0177262
• LogD (pH = 7.4): 2.4988678
• Log P: 2.5103638
• 摩尔折射率: 98.4216 cm^3
• 极化性: 33.67366 Å^3
• 极化表面积: 59.93 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: 3.06
• LOG S: -3.98
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5