N-cyclopropyl-5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 783749
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nn2c(c1)CN(c1cc(N3CCCCC3)ncn1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cc2n(n1)CCN(C2)c1ncnc(c1)N1CCCCC1)NC1CC1
• InChI: InChI=1S/C19H25N7O/c27-19(22-14-4-5-14)16-10-15-12-25(8-9-26(15)23-16)18-11-17(20-13-21-18)24-6-2-1-3-7-24/h10-11,13-14H,1-9,12H2,(H,22,27)
• InChIKey: ZYVXZQNWZWVISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[6-(piperidin-1-yl)pyrimidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(6-piperidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166694
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86160004
• LogD (pH = 7.4): 2.0273273
• Log P: 2.131645
• 摩尔折射率: 116.5873 cm^3
• 极化性: 38.077324 Å^3
• 极化表面积: 79.18 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: 2.25
• LOG S: -3.8
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4