(4aS,8aR)-1-[2-(methylamino)ethyl]-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 785062
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCNC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C18H25N5OS/c1-12-9-14-17(20-11-21-18(14)25-12)22-7-5-15-13(10-22)3-4-16(24)23(15)8-6-19-2/h9,11,13,15,19H,3-8,10H2,1-2H3/t13-,15+/m0/s1
• InChIKey: ICLCNXLGTRUJBR-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-{6-methylthieno[2,3-d]pyrimidin-4-yl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-(6-methylthieno[2,3-d]pyrimidin-4-yl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3887353
• LogD (pH = 7.4): -0.3270661
• Log P: 1.8024464
• 摩尔折射率: 100.9002 cm^3
• 极化性: 38.493305 Å^3
• 极化表面积: 61.36 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: 1.41
• LOG S: -3.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4