N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 403658
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-22(19(25)17-14-24-10-8-20-11-18(24)21-17)12-15-7-9-23(13-15)16-5-3-2-4-6-16/h2-6,14-15,20H,7-13H2,1H3
• InChIKey: MHOFBWZFKKPFKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06359476
• LogD (pH = 7.4): 1.1346112
• Log P: 1.1978
• 摩尔折射率: 99.0831 cm^3
• 极化性: 37.278473 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.96
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4