2-methyl-N-(oxan-4-ylmethyl)-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 863750
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(cc(nc1C)C(C)C)NCC1CCOCC1
• Canonical SMILES: Cc1nc(NCC2CCOCC2)cc(n1)C(C)C
• InChI: InChI=1S/C14H23N3O/c1-10(2)13-8-14(17-11(3)16-13)15-9-12-4-6-18-7-5-12/h8,10,12H,4-7,9H2,1-3H3,(H,15,16,17)
• InChIKey: WEZRIKDZVHBHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(oxan-4-ylmethyl)-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-2-methyl-N-(oxan-4-ylmethyl)pyrimidin-4-amine
• 别名: 6-isopropyl-2-methyl-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): 1.1882808
• LogD (pH = 7.4): 2.3714802
• Log P: 2.4665842
• 摩尔折射率: 74.9404 cm^3
• 极化性: 27.89603 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: 2.68
• LOG S: -3.31
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 4