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

• ChemBase编号: 346724
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: c12c(c(c(nc2C[C@H]2N([C@@H]1CC2)C)N)C#N)c1cnc(nc1)N1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)N1CCCCC1)[C@H]1CC[C@@H](C2)N1C
• InChI: InChI=1S/C21H25N7/c1-27-14-5-6-17(27)19-16(9-14)26-20(23)15(10-22)18(19)13-11-24-21(25-12-13)28-7-3-2-4-8-28/h11-12,14,17H,2-9H2,1H3,(H2,23,26)/t14-,17+/m0/s1
• InChIKey: MMPIGNLNKUYJDM-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.424189
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.24626634
• LogD (pH = 7.4): 1.5234287
• Log P: 2.2745526
• 摩尔折射率: 111.1096 cm^3
• 极化性: 42.224384 Å^3
• 极化表面积: 94.96 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.88
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2