2-{2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 582549
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-16-23-19(8-9-22)15-21(24-16)26-12-10-25(11-13-26)20-7-6-17-4-2-3-5-18(17)14-20/h2-5,15,20H,6-14,22H2,1H3
• InChIKey: UUOWXOARJXBJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8635507
• LogD (pH = 7.4): 0.021822851
• Log P: 3.2058363
• 摩尔折射率: 107.7379 cm^3
• 极化性: 40.82451 Å^3
• 极化表面积: 58.28 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: 1.89
• LOG S: -2.37
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4