N-cyclopropyl-3-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}propanamide

• ChemBase编号: 684843
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)17-13-20(25-18(23-17)7-10-21-25)24-11-8-15(9-12-24)3-6-19(26)22-16-4-5-16/h7,10,13-16H,3-6,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: GBRLSVIGHIOZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-(1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)propanamide
• 别名: N-cyclopropyl-3-[1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.542329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8137329
• LogD (pH = 7.4): 2.813778
• Log P: 2.8137786
• 摩尔折射率: 112.7365 cm^3
• 极化性: 38.97729 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.47
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6