6-methyl-N-(oxan-4-ylmethyl)-2-phenylpyrimidin-4-amine

• ChemBase编号: 410726
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(nc(cc1NCC1CCOCC1)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCC2CCOCC2)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-13-11-16(18-12-14-7-9-21-10-8-14)20-17(19-13)15-5-3-2-4-6-15/h2-6,11,14H,7-10,12H2,1H3,(H,18,19,20)
• InChIKey: JYRPCTAFJBQEIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(oxan-4-ylmethyl)-2-phenylpyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-(oxan-4-ylmethyl)-2-phenylpyrimidin-4-amine
• 别名: 6-methyl-2-phenyl-N-(tetrahydro-2H-pyran-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2704952
• LogD (pH = 7.4): 3.091124
• Log P: 3.1242924
• 摩尔折射率: 96.5257 cm^3
• 极化性: 32.735928 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.12
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4