N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 430119
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2sccc2ncn1)N1CCC(NC(c2ncccc2)COC)CC1
• Canonical SMILES: COCC(c1ccccn1)NC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C19H23N5OS/c1-25-12-17(15-4-2-3-8-20-15)23-14-5-9-24(10-6-14)19-18-16(7-11-26-18)21-13-22-19/h2-4,7-8,11,13-14,17,23H,5-6,9-10,12H2,1H3
• InChIKey: JBBPNXQNOGGJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[2-methoxy-1-(pyridin-2-yl)ethyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(2-methoxy-1-pyridin-2-ylethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.031900458
• LogD (pH = 7.4): 1.7083199
• Log P: 2.4111235
• 摩尔折射率: 103.3112 cm^3
• 极化性: 40.765163 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.66
• LOG S: -1.86
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6