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

• ChemBase编号: 789588
• 分子式: C28H30N4OS
• 平均质量: 470.629
• 单一同位素质量: 470.2140326
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCC1(CCCC1)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C28H30N4OS/c33-27-25-23-12-11-21(30-18-28(13-5-6-14-28)20-8-2-1-3-9-20)16-24(23)34-26(25)31-19-32(27)17-22-10-4-7-15-29-22/h1-4,7-10,15,19,21,30H,5-6,11-14,16-18H2
• InChIKey: VDFYEJBBIFVKAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(1-phenylcyclopentyl)methyl]amino}-4-(pyridin-2-ylmethyl)-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-(pyridin-2-ylmethyl)-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-pyridinylmethyl)-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): 1.9567313
• LogD (pH = 7.4): 2.4931734
• Log P: 5.1883216
• 摩尔折射率: 137.1107 cm^3
• 极化性: 52.028416 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -6.57
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6