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

• ChemBase编号: 580439
• 分子式: C29H32N4OS
• 平均质量: 484.65558
• 单一同位素质量: 484.22968266
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)sc1c2CCC(C1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=c1n(CCc2ccccn2)cnc2c1c1CCC(Cc1s2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C29H32N4OS/c34-28-26-24-12-11-23(31-19-29(14-5-6-15-29)21-8-2-1-3-9-21)18-25(24)35-27(26)32-20-33(28)17-13-22-10-4-7-16-30-22/h1-4,7-10,16,20,23,31H,5-6,11-15,17-19H2
• InChIKey: RBVWIVIQWSBBTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(1-phenylcyclopentyl)methyl]amino}-4-[2-(pyridin-2-yl)ethyl]-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-{[(1-phenylcyclopentyl)methyl]amino}-4-[2-(pyridin-2-yl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(1-phenylcyclopentyl)methyl]amino}-3-[2-(2-pyridinyl)ethyl]-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): 2.152781
• LogD (pH = 7.4): 2.729015
• Log P: 5.4253345
• 摩尔折射率: 141.8101 cm^3
• 极化性: 53.872486 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7