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

• ChemBase编号: 649680
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C19H26N4O3S/c1-12-15-17(20-9-14-3-2-8-26-14)21-11-22-18(15)27-16(12)19(25)23-6-4-13(10-24)5-7-23/h11,13-14,24H,2-10H2,1H3,(H,20,21,22)
• InChIKey: OQDURLVFSOFHIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463311
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5000898
• LogD (pH = 7.4): 1.501542
• Log P: 1.5015606
• 摩尔折射率: 107.0164 cm^3
• 极化性: 39.96687 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 1.15
• LOG S: -4.5
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5