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

• ChemBase编号: 763446
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(nc(cc1N(CC1OCCCC1)C)C)N1CCOCC1
• Canonical SMILES: Cc1cc(nc(n1)N1CCOCC1)N(CC1CCCCO1)C
• InChI: InChI=1S/C16H26N4O2/c1-13-11-15(19(2)12-14-5-3-4-8-22-14)18-16(17-13)20-6-9-21-10-7-20/h11,14H,3-10,12H2,1-2H3
• InChIKey: UITGMUCOSJQCQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5972712
• LogD (pH = 7.4): 1.9050122
• Log P: 2.3150942
• 摩尔折射率: 88.3607 cm^3
• 极化性: 32.776413 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.62
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4