2,6-diamino-4-[2-(furan-2-yl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 380016
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cnc(nc1)c1occc1)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)c1ccco1)CC(CC2)N
• InChI: InChI=1S/C18H16N6O/c19-7-13-16(12-6-11(20)3-4-14(12)24-17(13)21)10-8-22-18(23-9-10)15-2-1-5-25-15/h1-2,5,8-9,11H,3-4,6,20H2,(H2,21,24)
• InChIKey: YGYPNUZAXHTDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[2-(furan-2-yl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[2-(furan-2-yl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[2-(2-furyl)pyrimidin-5-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7646495
• LogD (pH = 7.4): -1.058877
• Log P: 1.4250332
• 摩尔折射率: 104.6245 cm^3
• 极化性: 36.736164 Å^3
• 极化表面积: 127.64 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: 2
• Log P: 1.59
• LOG S: -2.24
• 极化表面积: 127.64 Å^2
• 可自由旋转的化学键: 2