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

• ChemBase编号: 500550
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c1(c2sccc2ncn1)N1CCC(NCC2(N(C)C)CCOCC2)CC1
• Canonical SMILES: CN(C1(CCOCC1)CNC1CCN(CC1)c1ncnc2c1scc2)C
• InChI: InChI=1S/C19H29N5OS/c1-23(2)19(6-10-25-11-7-19)13-20-15-3-8-24(9-4-15)18-17-16(5-12-26-17)21-14-22-18/h5,12,14-15,20H,3-4,6-11,13H2,1-2H3
• InChIKey: NUTSXVHTEZBASG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-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): -3.394594
• LogD (pH = 7.4): -1.4661796
• Log P: 1.5614694
• 摩尔折射率: 106.9731 cm^3
• 极化性: 42.07889 Å^3
• 极化表面积: 53.52 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: 2.29
• LOG S: -2.89
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5