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

• ChemBase编号: 758382
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c(nn(c1)CCC)C)c1nc(N[C@@H](c2ccc(cc2)OC)C)ncc1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)N[C@@H](c1ccc(cc1)OC)C)C
• InChI: InChI=1S/C20H25N5O/c1-5-12-25-13-18(15(3)24-25)19-10-11-21-20(23-19)22-14(2)16-6-8-17(26-4)9-7-16/h6-11,13-14H,5,12H2,1-4H3,(H,21,22,23)/t14-/m1/s1
• InChIKey: UGFROTCILVNBQT-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.139844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6541896
• LogD (pH = 7.4): 3.6562858
• Log P: 3.6563127
• 摩尔折射率: 115.8884 cm^3
• 极化性: 40.454502 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.85
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 11