2-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 500677
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: C(=O)(N(Cc1c2c(ccc1)cccc2)CCCO)c1cnc(nc1)C1CC1
• Canonical SMILES: OCCCN(C(=O)c1cnc(nc1)C1CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-12-4-11-25(15-18-7-3-6-16-5-1-2-8-20(16)18)22(27)19-13-23-21(24-14-19)17-9-10-17/h1-3,5-8,13-14,17,26H,4,9-12,15H2
• InChIKey: PEKXOPVVZFPJTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(3-hydroxypropyl)-N-(1-naphthylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6265807
• LogD (pH = 7.4): 2.6265874
• Log P: 2.6265876
• 摩尔折射率: 105.8382 cm^3
• 极化性: 41.182602 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 7