(1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol

• ChemBase编号: 348096
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C19H22N4O3S/c1-12-15-17(20-9-14-6-4-8-26-14)21-11-22-18(15)27-16(12)19(25)23-7-3-2-5-13(23)10-24/h4,6,8,11,13,24H,2-3,5,7,9-10H2,1H3,(H,20,21,22)
• InChIKey: RPEJZHJCBZLAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{4-[(furan-2-ylmethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl}piperidin-2-yl)methanol
• 别名: [1-({4-[(2-furylmethyl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-2-piperidinyl]methanol

理论计算性质

JChem

• 摩尔折射率: 105.3274 cm^3
• 极化性: 39.095383 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.063107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3077064
• LogD (pH = 7.4): 2.309045
• Log P: 2.3090622

Provided by Chembridge

• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 2.34
• LOG S: -4.2