4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase编号: 718843
• 分子式: C16H21N5S2
• 平均质量: 347.50144
• 单一同位素质量: 347.1238377
• SMILES: n1c(N2C[C@@H]3N([C@H](CC2)CC3)C)cc(nc1N)Sc1sccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C16H21N5S2/c1-20-11-4-5-12(20)10-21(7-6-11)13-9-14(19-16(17)18-13)23-15-3-2-8-22-15/h2-3,8-9,11-12H,4-7,10H2,1H3,(H2,17,18,19)/t11-,12+/m0/s1
• InChIKey: QPIMEFGAPMDSCQ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC传统名: 4-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• 别名: 4-[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]-6-(2-thienylthio)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.472063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.045571193
• LogD (pH = 7.4): 2.1610227
• Log P: 3.7641528
• 摩尔折射率: 99.171 cm^3
• 极化性: 36.932198 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.2
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3