(3S,4S)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 631898
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: n12c(N3C[C@@H]([C@H](C3)O)N3CCCCC3)cc(nc1cc(n2)C)C(C)C
• Canonical SMILES: Cc1cc2n(n1)c(cc(n2)C(C)C)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C19H29N5O/c1-13(2)15-10-19(24-18(20-15)9-14(3)21-24)23-11-16(17(25)12-23)22-7-5-4-6-8-22/h9-10,13,16-17,25H,4-8,11-12H2,1-3H3/t16-,17-/m0/s1
• InChIKey: XHBKHCPYYVNXQA-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(piperidin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(1-piperidinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.168557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.49849492
• LogD (pH = 7.4): 1.223848
• Log P: 2.4834878
• 摩尔折射率: 109.6647 cm^3
• 极化性: 37.991356 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3