2-amino-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 357880
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)scc(c1)CN1CCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1scc(c1)CN1CCCC1)CNCC2
• InChI: InChI=1S/C18H21N5S/c19-8-13-17(14-9-21-4-3-15(14)22-18(13)20)16-7-12(11-24-16)10-23-5-1-2-6-23/h7,11,21H,1-6,9-10H2,(H2,20,22)
• InChIKey: QFRGWTWDKWBDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(1-pyrrolidinylmethyl)-2-thienyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.49
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.562876
• LogD (pH = 7.4): -1.6510905
• Log P: 1.7768296
• 摩尔折射率: 98.7262 cm^3
• 极化性: 38.263035 Å^3
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.358746
• 质子受体: 5