2-(5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase编号: 787680
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C18H24N6O2/c1-19-17-13-3-2-4-14(13)20-18(21-17)24-7-5-11(6-8-24)15-9-12(22-23-15)10-16(25)26/h9,11H,2-8,10H2,1H3,(H,22,23)(H,25,26)(H,19,20,21)
• InChIKey: YJPOTMYXQSGDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC传统名: (5-{1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• 别名: (5-{1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.8960314
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.08182105
• LogD (pH = 7.4): -0.25482267
• Log P: 0.06376015
• 摩尔折射率: 101.4247 cm^3
• 极化性: 36.34308 Å^3
• 极化表面积: 107.03 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: 3
• Log P: 3.0
• LOG S: -3.97
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5