N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 776568
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1(nnnc1)c1ccc(CC(=O)NCc2c3c(cnc2C)CNCC3)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N7O/c1-13-18(17-6-7-20-9-15(17)10-21-13)11-22-19(27)8-14-2-4-16(5-3-14)26-12-23-24-25-26/h2-5,10,12,20H,6-9,11H2,1H3,(H,22,27)
• InChIKey: WPLWLTYWLVKPCI-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]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.062248
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7272904
• LogD (pH = 7.4): -1.1950529
• Log P: 0.3015601
• 摩尔折射率: 104.6242 cm^3
• 极化性: 39.085506 Å^3
• 极化表面积: 97.62 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: 6
• 质子供体: 2
• Log P: -0.61
• LOG S: -1.34
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5