(1R,9S)-5-amino-3-[2-(propylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase编号: 398424
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)c1cnc(nc1)SCCC)C#N
• Canonical SMILES: CCCSc1ncc(cn1)c1c(C#N)c(N)nc2c1[C@H]1CC[C@H](N1)C2
• InChI: InChI=1S/C18H20N6S/c1-2-5-25-18-21-8-10(9-22-18)15-12(7-19)17(20)24-14-6-11-3-4-13(23-11)16(14)15/h8-9,11,13,23H,2-6H2,1H3,(H2,20,24)/t11-,13+/m0/s1
• InChIKey: ITCLBSVSXFXDDK-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[2-(propylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-[2-(propylsulfanyl)pyrimidin-5-yl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-[2-(propylthio)pyrimidin-5-yl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.40774
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.88844854
• LogD (pH = 7.4): -0.29027876
• Log P: 2.336864
• 摩尔折射率: 101.325 cm^3
• 极化性: 39.370514 Å^3
• 极化表面积: 100.51 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: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.15
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4