N-[(4-phenyloxan-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 776877
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(nccc1c1ncccc1)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: c1ccc(cc1)C1(CCOCC1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-2-6-17(7-3-1)21(10-14-26-15-11-21)16-24-20-23-13-9-19(25-20)18-8-4-5-12-22-18/h1-9,12-13H,10-11,14-16H2,(H,23,24,25)
• InChIKey: KGKFHUAXANBUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-phenyloxan-4-yl)methyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.161313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.33381
• LogD (pH = 7.4): 3.3361154
• Log P: 3.336145
• 摩尔折射率: 102.884 cm^3
• 极化性: 40.296463 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: 2.81
• LOG S: -4.87
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5