N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 824499
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCc1occc1)C)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NCc1ccco1
• InChI: InChI=1S/C19H22N4O2S/c1-12-5-7-23(8-6-12)19(24)16-13(2)15-17(21-11-22-18(15)26-16)20-10-14-4-3-9-25-14/h3-4,9,11-12H,5-8,10H2,1-2H3,(H,20,21,22)
• InChIKey: LVUHRPPFVCYNQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methyl-6-(4-methylpiperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-furylmethyl)-5-methyl-6-[(4-methyl-1-piperidinyl)carbonyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.228003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2250566
• LogD (pH = 7.4): 3.226399
• Log P: 3.226416
• 摩尔折射率: 103.9135 cm^3
• 极化性: 38.44479 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4