5-amino-3-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 387020
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cnc(nc1)NCC1OCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)NCC1CCCO1)N1CCC2CC1
• InChI: InChI=1S/C20H23N7O/c21-8-15-16(18-17(26-19(15)22)12-3-5-27(18)6-4-12)13-9-23-20(24-10-13)25-11-14-2-1-7-28-14/h9-10,12,14H,1-7,11H2,(H2,22,26)(H,23,24,25)
• InChIKey: OMNLLIOVBLKRKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 6-amino-8-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.517204
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2007657
• LogD (pH = 7.4): 1.2068615
• Log P: 1.2069397
• 摩尔折射率: 109.5899 cm^3
• 极化性: 40.687744 Å^3
• 极化表面积: 112.98 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: 1.39
• LOG S: -3.4
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 4