N-methyl-N-[(2-methylpyridin-4-yl)methyl]-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 556839
• 分子式: C15H20N4
• 平均质量: 256.3461
• 单一同位素质量: 256.16879666
• SMILES: c1(nc(ccn1)C(C)C)N(Cc1cc(ncc1)C)C
• Canonical SMILES: Cc1nccc(c1)CN(c1nccc(n1)C(C)C)C
• InChI: InChI=1S/C15H20N4/c1-11(2)14-6-8-17-15(18-14)19(4)10-13-5-7-16-12(3)9-13/h5-9,11H,10H2,1-4H3
• InChIKey: XTWGOHQURVJONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methylpyridin-4-yl)methyl]-4-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-isopropyl-N-methyl-N-[(2-methylpyridin-4-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4380882
• LogD (pH = 7.4): 2.8407986
• Log P: 2.8496284
• 摩尔折射率: 77.937 cm^3
• 极化性: 29.266699 Å^3
• 极化表面积: 41.91 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.5
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 4