5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 678273
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: c1(c(c2c(s1)ncnc2NC1c2c(CCC1)cccc2)C)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-14-20-22(28-19-8-4-6-15-5-2-3-7-18(15)19)25-13-26-24(20)31-21(14)23(30)27-16-9-11-17(29)12-10-16/h2-3,5,7,13,16-17,19,29H,4,6,8-12H2,1H3,(H,27,30)(H,25,26,28)/t16-,17-,19?
• InChIKey: FPNSOLYXOPMFCC-JHNFVTJISA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-5-methyl-4-(1,2,3,4-tetrahydro-1-naphthalenylamino)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.618114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.2050977
• LogD (pH = 7.4): 4.206436
• Log P: 4.2064533
• 摩尔折射率: 124.8008 cm^3
• 极化性: 46.897427 Å^3
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.64
• LOG S: -6.27
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 4