N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 689646
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(nc(cc1N(CC1OCCCC1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H22N4O/c1-13-10-16(21(2)12-15-7-3-4-9-22-15)20-17(19-13)14-6-5-8-18-11-14/h5-6,8,10-11,15H,3-4,7,9,12H2,1-2H3
• InChIKey: STLWOZPVPUTJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-(oxan-2-ylmethyl)-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-2-pyridin-3-yl-N-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4613965
• LogD (pH = 7.4): 2.9201894
• Log P: 2.9307597
• 摩尔折射率: 98.1658 cm^3
• 极化性: 33.67339 Å^3
• 极化表面积: 51.14 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.71
• 极化表面积: 51.14 Å^2