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

• ChemBase编号: 671372
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(c1ncnc2c1c1CCNCc1s2)Cc1ccccn1
• InChI: InChI=1S/C18H19N5S/c1-2-9-23(11-13-5-3-4-7-20-13)17-16-14-6-8-19-10-15(14)24-18(16)22-12-21-17/h2-5,7,12,19H,1,6,8-11H2
• InChIKey: FFUAFQYFHUCAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-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-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-allyl-N-(pyridin-2-ylmethyl)-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): 0.015371758
• LogD (pH = 7.4): 1.5405352
• Log P: 3.0459228
• 摩尔折射率: 98.195 cm^3
• 极化性: 37.247383 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -1.32
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5