2-cyclopropyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 617449
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c25-18(16-11-21-17(13-4-5-13)23-19(16)26)22-14-6-9-24(10-7-14)12-15-3-1-2-8-20-15/h1-3,8,11,13-14H,4-7,9-10,12H2,(H,22,25)(H,21,23,26)
• InChIKey: CAEMMNKJTGDMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.95621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8335162
• LogD (pH = 7.4): -0.34201598
• Log P: -0.21779878
• 摩尔折射率: 96.9267 cm^3
• 极化性: 37.46422 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -0.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5