11-[(adamantan-2-ylmethyl)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: 508788
• 分子式: C27H32N4OS
• 平均质量: 460.63418
• 单一同位素质量: 460.22968266
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCC1C2CC3CC1CC(C2)C3)Cc1ccccn1
• InChI: InChI=1S/C27H32N4OS/c32-27-25-22-5-4-20(29-13-23-18-8-16-7-17(10-18)11-19(23)9-16)12-24(22)33-26(25)30-15-31(27)14-21-3-1-2-6-28-21/h1-3,6,15-20,23,29H,4-5,7-14H2
• InChIKey: BRJZOTGGWACFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(adamantan-2-ylmethyl)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-[(adamantan-2-ylmethyl)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-adamantylmethyl)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): 1.1055229
• LogD (pH = 7.4): 1.5250137
• Log P: 4.34171
• 摩尔折射率: 131.8086 cm^3
• 极化性: 50.26432 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: 3.53
• LOG S: -5.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5