N-[(4-methoxypyridin-2-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 465822
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2sccc2ncn1)N1CCC(NCc2nccc(c2)OC)CC1
• Canonical SMILES: COc1ccnc(c1)CNC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C18H21N5OS/c1-24-15-2-6-19-14(10-15)11-20-13-3-7-23(8-4-13)18-17-16(5-9-25-17)21-12-22-18/h2,5-6,9-10,12-13,20H,3-4,7-8,11H2,1H3
• InChIKey: KTGQLYCSUPRQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-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): -0.6293025
• LogD (pH = 7.4): 1.0769345
• Log P: 2.0884714
• 摩尔折射率: 98.9856 cm^3
• 极化性: 38.90532 Å^3
• 极化表面积: 63.17 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: 1
• Log P: 2.73
• LOG S: -3.12
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5