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

• ChemBase编号: 329879
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCc1ccncc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2)NCc1ccncc1
• InChI: InChI=1S/C24H23N5OS/c1-15-20-22(29-19-8-4-6-17-5-2-3-7-18(17)19)27-14-28-24(20)31-21(15)23(30)26-13-16-9-11-25-12-10-16/h2-3,5,7,9-12,14,19H,4,6,8,13H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: NLDYIDBZLVTEKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.558206
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.189663
• LogD (pH = 7.4): 4.2990637
• Log P: 4.3007016
• 摩尔折射率: 124.5728 cm^3
• 极化性: 46.48528 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 4.16
• LOG S: -6.55
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 5