N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 512934
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: n1c(nccc1c1ccncc1)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c1-25-19-12-16-4-2-3-15(16)11-17(19)13-23-20-22-10-7-18(24-20)14-5-8-21-9-6-14/h5-12H,2-4,13H2,1H3,(H,22,23,24)
• InChIKey: VKIZZARJJWQEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(4-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.484964
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5689385
• LogD (pH = 7.4): 3.5909038
• Log P: 3.5911903
• 摩尔折射率: 99.4264 cm^3
• 极化性: 38.343452 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: 3.4
• LOG S: -5.01
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5