N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 439871
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C19H19N7O/c27-18(17-14-26-10-1-5-22-19(26)23-17)25(13-16-3-6-20-7-4-16)11-2-9-24-12-8-21-15-24/h1,3-8,10,12,14-15H,2,9,11,13H2
• InChIKey: SBVQDWYLRWUZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67762345
• LogD (pH = 7.4): -0.1054599
• Log P: -0.035175003
• 摩尔折射率: 102.551 cm^3
• 极化性: 37.729397 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.35
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 7