2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 651469
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c2c3c(nc(c2C#N)N)CCN(C3)CC)nc([nH]c1)CC1CCCC1
• Canonical SMILES: CCN1CCc2c(C1)c(c1c[nH]c(n1)CC1CCCC1)c(c(n2)N)C#N
• InChI: InChI=1S/C20H26N6/c1-2-26-8-7-16-15(12-26)19(14(10-21)20(22)25-16)17-11-23-18(24-17)9-13-5-3-4-6-13/h11,13H,2-9,12H2,1H3,(H2,22,25)(H,23,24)
• InChIKey: RPVUUUXLZJCDHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-ethyl-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-6-ethyl-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.38583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8654644
• LogD (pH = 7.4): 1.5834224
• Log P: 2.6403232
• 摩尔折射率: 103.9957 cm^3
• 极化性: 40.353336 Å^3
• 极化表面积: 94.62 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: 4
• 质子供体: 2
• Log P: 3.59
• LOG S: -4.08
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4