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

• ChemBase编号: 651612
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: c12c(c(sc1ncnc2NC1c2c(CCC1)cccc2)C(=O)NCCCN1C(=O)CCC1)C
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1sc2c(c1C)c(ncn2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C25H29N5O2S/c1-16-21-23(29-19-10-4-8-17-7-2-3-9-18(17)19)27-15-28-25(21)33-22(16)24(32)26-12-6-14-30-13-5-11-20(30)31/h2-3,7,9,15,19H,4-6,8,10-14H2,1H3,(H,26,32)(H,27,28,29)
• InChIKey: WLOVTRFYZXVITR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3250446
• LogD (pH = 7.4): 3.3263855
• Log P: 3.3264027
• 摩尔折射率: 132.1681 cm^3
• 极化性: 49.33395 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7