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

• ChemBase编号: 702812
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c(c2c(nc1N)C[C@H]1N[C@@H]2CC1)c1cnc(nc1)c1c(C)cccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccccc1C)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C22H20N6/c1-12-4-2-3-5-15(12)22-25-10-13(11-26-22)19-16(9-23)21(24)28-18-8-14-6-7-17(27-14)20(18)19/h2-5,10-11,14,17,27H,6-8H2,1H3,(H2,24,28)/t14-,17+/m0/s1
• InChIKey: KMRPIFMSTOFKDP-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1R,9S)-5-amino-3-[2-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)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: 19.408157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19852436
• LogD (pH = 7.4): 0.49317592
• Log P: 3.1483297
• 摩尔折射率: 119.7506 cm^3
• 极化性: 42.84757 Å^3
• 极化表面积: 100.51 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: 2
• Log P: 2.99
• LOG S: -3.7
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 2