N-methyl-N-[2-(pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 490027
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c12c(sc3c1CCNC3)ncnc2N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncnc2c1c1CCNCc1s2)CCc1ccccn1
• InChI: InChI=1S/C17H19N5S/c1-22(9-6-12-4-2-3-7-19-12)16-15-13-5-8-18-10-14(13)23-17(15)21-11-20-16/h2-4,7,11,18H,5-6,8-10H2,1H3
• InChIKey: PNXPGKUPRRDBJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-methyl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.70788014
• LogD (pH = 7.4): 1.0411222
• Log P: 2.5516858
• 摩尔折射率: 93.7317 cm^3
• 极化性: 35.571487 Å^3
• 极化表面积: 53.94 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: 1.86
• LOG S: -0.85
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4