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

• ChemBase编号: 628077
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(c2c(c(nc3c2CNCC3)N)C#N)sc(cc1)CN1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)CN1CCCCC1)CNCC2
• InChI: InChI=1S/C19H23N5S/c20-10-14-18(15-11-22-7-6-16(15)23-19(14)21)17-5-4-13(25-17)12-24-8-2-1-3-9-24/h4-5,22H,1-3,6-9,11-12H2,(H2,21,23)
• InChIKey: HVOKUJISISTFST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.358774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.0282426
• LogD (pH = 7.4): -1.1721089
• Log P: 2.3538377
• 摩尔折射率: 103.1113 cm^3
• 极化性: 40.109848 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.07
• 极化表面积: 77.97 Å^2
• 可自由旋转的化学键: 3