N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 463578
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1cscc1
• Canonical SMILES: O=C(CCc1cscc1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N3OS/c1-12-16(15-4-6-18-8-14(15)9-19-12)10-20-17(21)3-2-13-5-7-22-11-13/h5,7,9,11,18H,2-4,6,8,10H2,1H3,(H,20,21)
• InChIKey: SZIRDWUSOANERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(thiophen-3-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.367198
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5397042
• LogD (pH = 7.4): -0.0074668163
• Log P: 1.4891464
• 摩尔折射率: 89.3961 cm^3
• 极化性: 34.246548 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.8
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5