N-methyl-4-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine

• ChemBase编号: 596865
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(CCC1CCOCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1cncnc1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C23H27N5O/c1-17-3-5-19(6-4-17)22-21(20-13-24-16-25-14-20)15-26-23(27-22)28(2)10-7-18-8-11-29-12-9-18/h3-6,13-16,18H,7-12H2,1-2H3
• InChIKey: KHXMYNQBEXYENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-4-(4-methylphenyl)-N-[2-(oxan-4-yl)ethyl]-5-(pyrimidin-5-yl)pyrimidin-2-amine
• 别名: N-methyl-4-(4-methylphenyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-5,5'-bipyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.891761
• LogD (pH = 7.4): 3.8951359
• Log P: 3.8951793
• 摩尔折射率: 116.6743 cm^3
• 极化性: 46.31105 Å^3
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.54
• 极化表面积: 64.03 Å^2
• 可自由旋转的化学键: 6