N7-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide

• ChemBase编号: 793121
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c1(n2c(nc1C)CN(C(=O)Nc1n(ncc1)CC1CC1)CC2)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2C(=O)N(C)C)C)Nc1ccnn1CC1CC1
• InChI: InChI=1S/C18H25N7O2/c1-12-16(17(26)22(2)3)24-9-8-23(11-15(24)20-12)18(27)21-14-6-7-19-25(14)10-13-4-5-13/h6-7,13H,4-5,8-11H2,1-3H3,(H,21,27)
• InChIKey: QPSCGOBXZXVIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N7-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-2,N3,N3-trimethyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• IUPAC传统名: N7-[2-(cyclopropylmethyl)pyrazol-3-yl]-2,N3,N3-trimethyl-5H,6H,8H-imidazo[1,2-a]pyrazine-3,7-dicarboxamide
• 别名: N~7~-[1-(cyclopropylmethyl)-1H-pyrazol-5-yl]-N~3~,N~3~,2-trimethyl-5,6-dihydroimidazo[1,2-a]pyrazine-3,7(8H)-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.20286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31570786
• LogD (pH = 7.4): -0.29706833
• Log P: -0.29682449
• 摩尔折射率: 112.6527 cm^3
• 极化性: 37.434994 Å^3
• 极化表面积: 88.29 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: -0.88
• LOG S: -2.47
• 极化表面积: 88.29 Å^2
• 可自由旋转的化学键: 4