2-cyclopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 534371
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H22N6O3/c1-23-15(25)6-13(8-21-23)24-5-4-11(10-24)7-20-17(26)14-9-19-16(12-2-3-12)22-18(14)27/h6,8-9,11-12H,2-5,7,10H2,1H3,(H,20,26)(H,19,22,27)
• InChIKey: XQXLNTNQWHEUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-6-oxo-1,6-dihydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.948181
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2288996
• LogD (pH = 7.4): -1.2394806
• Log P: -1.2287593
• 摩尔折射率: 99.6751 cm^3
• 极化性: 36.789425 Å^3
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.12
• LOG S: -1.4
• 极化表面积: 112.98 Å^2
• 可自由旋转的化学键: 5