N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 764200
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(c(C(=O)NCCCn2c(C3CC3)ccn2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(21-7-1-11-25-16(6-10-23-25)13-2-3-13)15-12-22-17(24-19(15)27)14-4-8-20-9-5-14/h4-6,8-10,12-13H,1-3,7,11H2,(H,21,26)(H,22,24,27)
• InChIKey: ASIQKSUQWWJJII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-4-hydroxy-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.782985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9432244
• LogD (pH = 7.4): 1.9449898
• Log P: 1.9451894
• 摩尔折射率: 122.4469 cm^3
• 极化性: 38.024406 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.19
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 7