4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 396049
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H21N7O/c26-17(15-21-18-20-6-1-8-25(18)22-15)23-9-4-14(5-10-23)16-19-7-11-24(16)12-13-2-3-13/h1,6-8,11,13-14H,2-5,9-10,12H2
• InChIKey: RBVOBXIJLNESMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.88195616
• LogD (pH = 7.4): 1.5652857
• Log P: 1.596434
• 摩尔折射率: 108.168 cm^3
• 极化性: 35.8511 Å^3
• 极化表面积: 81.21 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: 0
• Log P: -0.22
• LOG S: -2.88
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 4