N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 483729
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCc1n[nH]c2c1CCC2
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H23N7/c1-3-9-25-11-14(12(2)24-25)15-7-8-19-18(21-15)20-10-17-13-5-4-6-16(13)22-23-17/h7-8,11H,3-6,9-10H2,1-2H3,(H,22,23)(H,19,20,21)
• InChIKey: CMZUJRLJPGAPEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3-methyl-1-propyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-(3-methyl-1-propylpyrazol-4-yl)pyrimidin-2-amine
• 别名: 4-(3-methyl-1-propyl-1H-pyrazol-4-yl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.801635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5525584
• LogD (pH = 7.4): 2.554815
• Log P: 2.5548441
• 摩尔折射率: 111.0843 cm^3
• 极化性: 37.527473 Å^3
• 极化表面积: 84.31 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: 2.04
• LOG S: -3.4
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 6