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

• ChemBase编号: 742555
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c12c(ncn(c2=O)CCC(C)C)sc2c1CCC(C2)N(CCc1ncccc1)C
• Canonical SMILES: CC(CCn1cnc2c(c1=O)c1CCC(Cc1s2)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C23H30N4OS/c1-16(2)9-13-27-15-25-22-21(23(27)28)19-8-7-18(14-20(19)29-22)26(3)12-10-17-6-4-5-11-24-17/h4-6,11,15-16,18H,7-10,12-14H2,1-3H3
• InChIKey: NGUIWJYNKDVZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{methyl[2-(pyridin-2-yl)ethyl]amino}-4-(3-methylbutyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-{methyl[2-(pyridin-2-yl)ethyl]amino}-4-(3-methylbutyl)-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-{methyl[2-(2-pyridinyl)ethyl]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: 0
• LogD (pH = 5.5): 0.9165219
• LogD (pH = 7.4): 2.3749743
• Log P: 4.237781
• 摩尔折射率: 119.8899 cm^3
• 极化性: 45.00888 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6