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

• ChemBase编号: 688378
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(c(cc(n1)C(=O)NCc1c3c(cnc1C)CNCC3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H23N7O/c1-11(2)17-6-16(25-19-23-10-24-26(17)19)18(27)22-9-15-12(3)21-8-13-7-20-5-4-14(13)15/h6,8,10-11,20H,4-5,7,9H2,1-3H3,(H,22,27)
• InChIKey: CBSPEJQUHNVSDY-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]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 7-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: 7-isopropyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.523818
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0326586
• LogD (pH = 7.4): -0.5004148
• Log P: 0.996184
• 摩尔折射率: 114.9581 cm^3
• 极化性: 38.360134 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -1.83
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4