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

• ChemBase编号: 464336
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cnc(nc1)OC
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C17H18N6O/c1-23-10-3-4-13(23)15-12(5-10)22-16(19)11(6-18)14(15)9-7-20-17(24-2)21-8-9/h7-8,10,13H,3-5H2,1-2H3,(H2,19,22)/t10-,13+/m0/s1
• InChIKey: RDDBHLXGPJMCKD-GXFFZTMASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: (1R,9S)-5-amino-3-(2-methoxypyrimidin-5-yl)-12-methyl-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: (5R*,8S*)-2-amino-4-(2-methoxypyrimidin-5-yl)-10-methyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.41351
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3308984
• LogD (pH = 7.4): 0.43566647
• Log P: 1.1584712
• 摩尔折射率: 91.0022 cm^3
• 极化性: 35.129944 Å^3
• 极化表面积: 100.95 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.92
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 2