4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 520579
• 分子式: C21H27N7
• 平均质量: 377.48598
• 单一同位素质量: 377.2327939
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: CCCn1cc(c(n1)C)c1ccnc(n1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H27N7/c1-4-11-28-13-17(15(3)27-28)19-9-10-22-21(26-19)23-12-20-24-14(2)16-7-5-6-8-18(16)25-20/h9-10,13H,4-8,11-12H2,1-3H3,(H,22,23,26)
• InChIKey: AGSJMSOSYSWROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-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: 13.3244095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3774397
• LogD (pH = 7.4): 3.379516
• Log P: 3.3795428
• 摩尔折射率: 122.8313 cm^3
• 极化性: 42.541264 Å^3
• 极化表面积: 81.41 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: 1
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 9