1,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 521397
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O3/c1-12-4-5-15(18(26)21(12)2)17(25)19-9-13-6-7-23(11-13)14-8-16(24)22(3)20-10-14/h4-5,8,10,13H,6-7,9,11H2,1-3H3,(H,19,25)
• InChIKey: BVCDHSPDLCYVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: 1,6-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.239577
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0568625
• LogD (pH = 7.4): -1.0568609
• Log P: -1.0568609
• 摩尔折射率: 101.6873 cm^3
• 极化性: 36.509953 Å^3
• 极化表面积: 85.32 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: -1.35
• LOG S: -1.96
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 4