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

• ChemBase编号: 467294
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCc1ncccc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccccn1)C1COCC1
• InChI: InChI=1S/C19H21N5O2S/c1-12-15-17(21-9-13-5-3-4-7-20-13)22-11-23-18(15)27-16(12)19(25)24(2)14-6-8-26-10-14/h3-5,7,11,14H,6,8-10H2,1-2H3,(H,21,22,23)
• InChIKey: FLDIHRRNVNSXGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-(oxolan-3-yl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-(oxolan-3-yl)-4-[(pyridin-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-4-[(2-pyridinylmethyl)amino]-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.491615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7895813
• LogD (pH = 7.4): 1.7937567
• Log P: 1.7938101
• 摩尔折射率: 105.763 cm^3
• 极化性: 39.53641 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -3.97
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5