1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 577255
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c12n(ncc1CN1CCC(CN3CCCC3)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C19H29N5O/c1-15-11-16(2)24-18(21-15)17(12-20-24)13-22-9-5-19(25,6-10-22)14-23-7-3-4-8-23/h11-12,25H,3-10,13-14H2,1-2H3
• InChIKey: UNWXOLJCCQNJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.330435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.682217
• LogD (pH = 7.4): -2.2402062
• Log P: 0.59157115
• 摩尔折射率: 111.2315 cm^3
• 极化性: 38.38136 Å^3
• 极化表面积: 56.9 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.58
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4