N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine

• ChemBase编号: 698415
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCN(C2Cc3c(CC2)cccc3)CC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-2-22-21-23-14-18(15-24-21)20(27)26-11-9-25(10-12-26)19-8-7-16-5-3-4-6-17(16)13-19/h3-6,14-15,19H,2,7-13H2,1H3,(H,22,23,24)
• InChIKey: WFYSZVUOSUIASL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.320186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.26979274
• LogD (pH = 7.4): 1.9069114
• Log P: 2.2605782
• 摩尔折射率: 109.481 cm^3
• 极化性: 40.436974 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4