2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 457567
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C20H21N5O2S/c1-27-12-17-15(19(26)24-11-13-4-5-14(24)9-13)10-22-25(17)20-21-7-6-16(23-20)18-3-2-8-28-18/h2-3,6-8,10,13-14H,4-5,9,11-12H2,1H3
• InChIKey: FDPVCTWHXPEANS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-[5-(methoxymethyl)-1-[4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: 2-({5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5199056
• LogD (pH = 7.4): 2.5199072
• Log P: 2.5199072
• 摩尔折射率: 107.5527 cm^3
• 极化性: 41.387245 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -4.18
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4