2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 558289
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC1OCCC1)C(C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NCC1CCCO1)C(C)C
• InChI: InChI=1S/C18H22N6O/c1-11(2)16-6-14(15(7-19)17(20)24-16)12-8-21-18(22-9-12)23-10-13-4-3-5-25-13/h6,8-9,11,13H,3-5,10H2,1-2H3,(H2,20,24)(H,21,22,23)
• InChIKey: SEWXDSFPPAFNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-isopropyl-4-{2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• 别名: 2-amino-6-isopropyl-4-{2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.56019
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0400386
• LogD (pH = 7.4): 2.0458865
• Log P: 2.0459616
• 摩尔折射率: 98.6245 cm^3
• 极化性: 37.32135 Å^3
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5