1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)azepane

• ChemBase编号: 697989
• 分子式: C25H37N5O2S
• 平均质量: 471.65858
• 单一同位素质量: 471.26679645
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCC1)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCC1
• InChI: InChI=1S/C25H37N5O2S/c1-17-14-30(15-18(2)32-17)20-8-12-29(13-9-20)25(31)22-19(3)21-23(26-16-27-24(21)33-22)28-10-6-4-5-7-11-28/h16-18,20H,4-15H2,1-3H3/t17-,18+
• InChIKey: SSKHVSOWAPLAAX-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)azepane
• IUPAC传统名: 1-(6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)azepane
• 别名: 4-(1-azepanyl)-6-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-5-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4665635
• LogD (pH = 7.4): 3.223867
• Log P: 3.8759675
• 摩尔折射率: 134.5604 cm^3
• 极化性: 51.149292 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.97
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3