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

• ChemBase编号: 602277
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)NCc1cccnc1
• InChI: InChI=1S/C19H21N5O2S/c1-12-15-17(21-10-14-5-3-7-26-14)23-11-24-19(15)27-16(12)18(25)22-9-13-4-2-6-20-8-13/h2,4,6,8,11,14H,3,5,7,9-10H2,1H3,(H,22,25)(H,21,23,24)
• InChIKey: YZRMQWFJSUSQFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.533968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9320079
• LogD (pH = 7.4): 2.0049925
• Log P: 2.0060248
• 摩尔折射率: 106.0331 cm^3
• 极化性: 39.53558 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -5.08
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 6