N-(oxolan-2-ylmethyl)-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: 355730
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c12c(sc3c2CCNC3)ncnc1N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(c1ncnc2c1c1CCNCc1s2)Cc1ccccn1
• InChI: InChI=1S/C20H23N5OS/c1-2-7-22-14(4-1)11-25(12-15-5-3-9-26-15)19-18-16-6-8-21-10-17(16)27-20(18)24-13-23-19/h1-2,4,7,13,15,21H,3,5-6,8-12H2
• InChIKey: PIBVBWMDWRLLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.29739857
• LogD (pH = 7.4): 1.2276535
• Log P: 2.733262
• 摩尔折射率: 107.287 cm^3
• 极化性: 41.136658 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.35
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5