2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 794938
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)C2N(Cc3c(C2)cccc3)C)CC1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C22H29N5O2/c1-25-15-18-6-4-3-5-17(18)11-20(25)22(29)23-13-16-7-9-27(10-8-16)19-12-21(28)26(2)24-14-19/h3-6,12,14,16,20H,7-11,13,15H2,1-2H3,(H,23,29)
• InChIKey: QFMKLBHOWPMPNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-methyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-methyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.391559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52829146
• LogD (pH = 7.4): 0.82116115
• Log P: 0.960768
• 摩尔折射率: 115.2919 cm^3
• 极化性: 43.169037 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4