11-{[(3-chlorophenyl)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: 820119
• 分子式: C23H21ClN4OS
• 平均质量: 436.95704
• 单一同位素质量: 436.11245999
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1
• InChI: InChI=1S/C23H21ClN4OS/c24-16-5-3-4-15(10-16)12-26-17-7-8-19-20(11-17)30-22-21(19)23(29)28(14-27-22)13-18-6-1-2-9-25-18/h1-6,9-10,14,17,26H,7-8,11-13H2
• InChIKey: UAYYWEHYMDVALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-chlorophenyl)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-{[(3-chlorophenyl)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-[(3-chlorobenzyl)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): 1.1591972
• LogD (pH = 7.4): 2.2572486
• Log P: 4.33532
• 摩尔折射率: 120.891 cm^3
• 极化性: 45.499695 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5