N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 518535
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncnc(c1)COC)C)CC
• Canonical SMILES: COCc1ncnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)CC
• InChI: InChI=1S/C18H22N4O/c1-4-16-12(2)15-7-13(5-6-17(15)22-16)9-19-18-8-14(10-23-3)20-11-21-18/h5-8,11,22H,4,9-10H2,1-3H3,(H,19,20,21)
• InChIKey: ZQOJUQSWOJMVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.396385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1178098
• LogD (pH = 7.4): 3.1327658
• Log P: 3.1329598
• 摩尔折射率: 94.6885 cm^3
• 极化性: 36.063877 Å^3
• 极化表面积: 62.83 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: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.19
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6