7-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 706180
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H21N5O/c1-12-4-6-24-11-17(23-18(24)7-12)19(25)22-10-16-13(2)21-9-14-8-20-5-3-15(14)16/h4,6-7,9,11,20H,3,5,8,10H2,1-2H3,(H,22,25)
• InChIKey: DPNYRLLRLNPBIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 7-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 7-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.91529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0641778
• LogD (pH = 7.4): -0.52711546
• Log P: 0.9695457
• 摩尔折射率: 98.1855 cm^3
• 极化性: 36.428787 Å^3
• 极化表面积: 71.32 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: 1.11
• LOG S: -1.29
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 3