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

• ChemBase编号: 414412
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1c(C(=O)NCc2c3c(cnc2C)CNCC3)ccc(=O)n1C
• Canonical SMILES: O=C(c1ccc(=O)n(n1)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H19N5O2/c1-10-13(12-5-6-17-7-11(12)8-18-10)9-19-16(23)14-3-4-15(22)21(2)20-14/h3-4,8,17H,5-7,9H2,1-2H3,(H,19,23)
• InChIKey: IDMYSUAXHYRQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxopyridazine-3-carboxamide
• 别名: 1-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.677447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.489328
• LogD (pH = 7.4): -1.9570848
• Log P: -0.46048576
• 摩尔折射率: 87.4527 cm^3
• 极化性: 32.517876 Å^3
• 极化表面积: 86.69 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: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: -0.1
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 3