N4-methyl-N2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 604886
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1c(nccc1NC)NCC1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CNc1ccnc(n1)NCC1(CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C18H25N5/c1-19-16-8-11-20-17(22-16)21-14-18(9-12-23(2)13-10-18)15-6-4-3-5-7-15/h3-8,11H,9-10,12-14H2,1-2H3,(H2,19,20,21,22)
• InChIKey: DIJBORYSRWQTTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.612862
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1706681
• LogD (pH = 7.4): 0.4317414
• Log P: 2.267747
• 摩尔折射率: 98.1316 cm^3
• 极化性: 35.86763 Å^3
• 极化表面积: 53.08 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: 3
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.35
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5