4-methoxy-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 365082
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-25-16-4-7-18-17(19-16)23-10-5-15(6-11-23)24-13-14(20-21-24)12-22-8-2-3-9-22/h4,7,13,15H,2-3,5-6,8-12H2,1H3
• InChIKey: DEDACHRIXMLKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-2-{4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-2-{4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.2636818
• LogD (pH = 7.4): 1.316006
• Log P: 1.5588844
• 摩尔折射率: 108.2165 cm^3
• 极化性: 36.14807 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -1.85
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5