N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 726333
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCC1(N(C)C)CCOCC1
• Canonical SMILES: CN(C1(CCOCC1)CNc1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C19H27N5O/c1-14-5-6-16(15(2)22-14)17-7-10-20-18(23-17)21-13-19(24(3)4)8-11-25-12-9-19/h5-7,10H,8-9,11-13H2,1-4H3,(H,20,21,23)
• InChIKey: LSBLMNMVLFCTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.897105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6217036
• LogD (pH = 7.4): -0.7151971
• Log P: 1.1830425
• 摩尔折射率: 101.0366 cm^3
• 极化性: 39.494514 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5