N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 628878
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1[nH]c2c(c1CNc1nc(c3cnccc3)ccn1)CCCCC2
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C18H20N6/c1-2-6-14-16(7-3-1)23-24-17(14)12-21-18-20-10-8-15(22-18)13-5-4-9-19-11-13/h4-5,8-11H,1-3,6-7,12H2,(H,23,24)(H,20,21,22)
• InChIKey: KTVLLADLBAQXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.832768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7614698
• LogD (pH = 7.4): 2.787408
• Log P: 2.7877483
• 摩尔折射率: 95.3619 cm^3
• 极化性: 36.302624 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.04
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4