6-methyl-4-(4-methyl-1H-imidazol-5-yl)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 342242
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N1Cc2c(n[nH]c2CC1)C(C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-9(2)15-12-7-26(6-5-13(12)24-25-15)18(27)14-10(3)22-19(28)23-17(14)16-11(4)20-8-21-16/h8-9,17H,5-7H2,1-4H3,(H,20,21)(H,24,25)(H2,22,23,28)
• InChIKey: KCRUMDSSTMDKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(4-methyl-1H-imidazol-5-yl)-5-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-[(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.422636
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.5092072
• LogD (pH = 7.4): -0.82519966
• Log P: -0.7876846
• 摩尔折射率: 106.346 cm^3
• 极化性: 39.226143 Å^3
• 极化表面积: 118.8 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: 4
• 质子供体: 4
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 3