N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 833417
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: n1c(nccc1c1cnccc1)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H27N5/c1-3-24(2)19(10-5-4-6-11-19)15-22-18-21-13-9-17(23-18)16-8-7-12-20-14-16/h7-9,12-14H,3-6,10-11,15H2,1-2H3,(H,21,22,23)
• InChIKey: BDRPBHVYOOYZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(pyridin-3-yl)pyrimidin-2-amine
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-4-(3-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.898284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3608222
• LogD (pH = 7.4): 0.6202971
• Log P: 3.1151946
• 摩尔折射率: 99.1409 cm^3
• 极化性: 38.98946 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.07
• LOG S: -3.49
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6