N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 523685
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cc(OCC2(COC2)C)c(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1(C)COC1)CN(C(=O)c1cnn2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C25H30N4O5/c1-25(15-32-16-25)17-34-22-11-18(6-7-21(22)31-2)13-28(14-19-5-3-10-33-19)24(30)20-12-27-29-9-4-8-26-23(20)29/h4,6-9,11-12,19H,3,5,10,13-17H2,1-2H3
• InChIKey: DZTCQOSJYDKYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-({4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{4-methoxy-3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0011466
• LogD (pH = 7.4): 2.00115
• Log P: 2.00115
• 摩尔折射率: 136.6207 cm^3
• 极化性: 48.244152 Å^3
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.69
• 极化表面积: 87.42 Å^2
• 可自由旋转的化学键: 8