11-{[(2-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: 848344
• 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)NCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1
• InChI: InChI=1S/C23H21ClN4OS/c24-19-7-2-1-5-15(19)12-26-16-8-9-18-20(11-16)30-22-21(18)23(29)28(14-27-22)13-17-6-3-4-10-25-17/h1-7,10,14,16,26H,8-9,11-13H2
• InChIKey: VASYEMSTTHDVSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2-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-{[(2-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-[(2-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): 1.2778252
• LogD (pH = 7.4): 2.725979
• Log P: 4.33532
• 摩尔折射率: 120.891 cm^3
• 极化性: 45.503597 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: -5.51
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5