N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 610619
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C(=O)(N(CC1CC1)CCC1=CCCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N(CC1CC1)CCC1=CCCCC1
• InChI: InChI=1S/C22H26N4O/c27-22(20-14-24-21(25-15-20)19-8-11-23-12-9-19)26(16-18-6-7-18)13-10-17-4-2-1-3-5-17/h4,8-9,11-12,14-15,18H,1-3,5-7,10,13,16H2
• InChIKey: LGVWLPPJPONDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-(cyclopropylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N-(cyclopropylmethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.154421
• LogD (pH = 7.4): 3.156341
• Log P: 3.1563656
• 摩尔折射率: 118.0633 cm^3
• 极化性: 41.162025 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.48
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7