7-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydronaphthalen-2-amine

• ChemBase编号: 672960
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(N2CCN(CC2)CCNC2Cc3c(ccc(c3)OC)CC2)ncccn1
• Canonical SMILES: COc1ccc2c(c1)CC(CC2)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H29N5O/c1-27-20-6-4-17-3-5-19(15-18(17)16-20)22-9-10-25-11-13-26(14-12-25)21-23-7-2-8-24-21/h2,4,6-8,16,19,22H,3,5,9-15H2,1H3
• InChIKey: DAVGLNUNWLSJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• IUPAC传统名: 7-methoxy-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1,2,3,4-tetrahydronaphthalen-2-amine
• 别名: (7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57276565
• LogD (pH = 7.4): 0.28713933
• Log P: 2.7189689
• 摩尔折射率: 109.283 cm^3
• 极化性: 41.64791 Å^3
• 极化表面积: 53.52 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.63
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 6