N-(cyclohex-1-en-1-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 630485
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCC1=CCCCC1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC1=CCCCC1)C)C
• InChI: InChI=1S/C17H23N5/c1-12-16(13(2)22(3)21-12)15-9-10-18-17(20-15)19-11-14-7-5-4-6-8-14/h7,9-10H,4-6,8,11H2,1-3H3,(H,18,19,20)
• InChIKey: MZZPIHAKYCKHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-(1-cyclohexen-1-ylmethyl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.688968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7765112
• LogD (pH = 7.4): 2.7797825
• Log P: 2.7798243
• 摩尔折射率: 102.7889 cm^3
• 极化性: 34.665207 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.12
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4