N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine

• ChemBase编号: 393005
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c(cnc(n1)NCc1n[nH]c(c1)C1CC1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCc2n[nH]c(c2)C2CC2)ncc1c1ccncc1
• InChI: InChI=1S/C23H22N6/c1-15-2-4-18(5-3-15)22-20(16-8-10-24-11-9-16)14-26-23(27-22)25-13-19-12-21(29-28-19)17-6-7-17/h2-5,8-12,14,17H,6-7,13H2,1H3,(H,28,29)(H,25,26,27)
• InChIKey: LSYMXUACUSCMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-(pyridin-4-yl)pyrimidin-2-amine
• 别名: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-(4-methylphenyl)-5-pyridin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.725143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8614004
• LogD (pH = 7.4): 3.9101455
• Log P: 3.9108093
• 摩尔折射率: 115.7677 cm^3
• 极化性: 45.47355 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.79
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 6