4-propyl-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 457692
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-2-5-21-20(15-23-16-24-21)22(27)26-12-10-25(11-13-26)19-9-8-17-6-3-4-7-18(17)14-19/h3-4,6-7,15-16,19H,2,5,8-14H2,1H3
• InChIKey: YTCBCRWOYYLZKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0843363
• LogD (pH = 7.4): 2.701248
• Log P: 3.0286808
• 摩尔折射率: 108.412 cm^3
• 极化性: 41.06335 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4