N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 839284
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nc(c(c1NCC1(N(C)C)CCOCC1)C)C)N1CCCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C18H31N5O/c1-14-15(2)20-17(23-9-5-6-10-23)21-16(14)19-13-18(22(3)4)7-11-24-12-8-18/h5-13H2,1-4H3,(H,19,20,21)
• InChIKey: NUYSQIZAUIICFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1409295
• LogD (pH = 7.4): -0.47416908
• Log P: 1.8579893
• 摩尔折射率: 101.1621 cm^3
• 极化性: 37.20158 Å^3
• 极化表面积: 53.52 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: 2.82
• LOG S: -3.03
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5