5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 755628
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: c1(c2nc(ncc2C)NCc2nc3c(c(n2)C)CCCC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2nc(C)c3c(n2)CCCC3)ncc1C
• InChI: InChI=1S/C19H23N7/c1-12-8-20-19(25-18(12)14-9-22-26(3)11-14)21-10-17-23-13(2)15-6-4-5-7-16(15)24-17/h8-9,11H,4-7,10H2,1-3H3,(H,20,21,25)
• InChIKey: FTRWDBSQDYHSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.756282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8342836
• LogD (pH = 7.4): 2.8356118
• Log P: 2.835629
• 摩尔折射率: 114.0084 cm^3
• 极化性: 38.857613 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.61
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4