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

• ChemBase编号: 773950
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c2c(nc(n1)C)ccs2)N1C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C16H22N4OS/c1-11-18-12-4-8-22-14(12)15(19-11)20-7-3-13-16(9-20,10-21)5-2-6-17-13/h4,8,13,17,21H,2-3,5-7,9-10H2,1H3/t13-,16-/m1/s1
• InChIKey: BWUXJZYPSLLNRU-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4174732
• LogD (pH = 7.4): -0.30988017
• Log P: 1.9641023
• 摩尔折射率: 88.6167 cm^3
• 极化性: 34.87315 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.56
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2