4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrimidin-2-amine

• ChemBase编号: 458866
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N[C@@H](c2ccccc2)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N[C@@H](c1ccccc1)C)C
• InChI: InChI=1S/C19H23N5/c1-4-12-24-13-17(15(3)23-24)18-10-11-20-19(22-18)21-14(2)16-8-6-5-7-9-16/h5-11,13-14H,4,12H2,1-3H3,(H,20,21,22)/t14-/m1/s1
• InChIKey: WMALXVLTYVUDGE-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3-methyl-1-propylpyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-[(1R)-1-phenylethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.139951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8118608
• LogD (pH = 7.4): 3.8139572
• Log P: 3.813984
• 摩尔折射率: 109.4252 cm^3
• 极化性: 37.960922 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.7
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 9