4-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 734142
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: c12c(ncn(c1=O)CCC(C)C)sc1c2CCC(C1)NCc1cnccc1
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccnc1)C
• InChI: InChI=1S/C21H26N4OS/c1-14(2)7-9-25-13-24-20-19(21(25)26)17-6-5-16(10-18(17)27-20)23-12-15-4-3-8-22-11-15/h3-4,8,11,13-14,16,23H,5-7,9-10,12H2,1-2H3
• InChIKey: XZSOCVQIYMTOKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-(3-methylbutyl)-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-methylbutyl)-7-[(3-pyridinylmethyl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4047262
• LogD (pH = 7.4): 1.6781937
• Log P: 3.5362482
• 摩尔折射率: 110.418 cm^3
• 极化性: 41.401234 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5