N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase编号: 507328
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(sc3c2CCNC3)ncnc1N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: C1CCN(CC1)[C@H]1COC[C@@H]1Nc1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C18H25N5OS/c1-2-6-23(7-3-1)14-10-24-9-13(14)22-17-16-12-4-5-19-8-15(12)25-18(16)21-11-20-17/h11,13-14,19H,1-10H2,(H,20,21,22)/t13-,14-/m0/s1
• InChIKey: HULHOZLKFHVXHF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.108633
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8049574
• LogD (pH = 7.4): -0.525119
• Log P: 1.8611791
• 摩尔折射率: 101.44 cm^3
• 极化性: 38.769436 Å^3
• 极化表面积: 62.31 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: 2
• Log P: 2.21
• LOG S: -2.7
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 3