2-cyclopropyl-N-[(3-methoxy-2-propoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 397660
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(ncc(C(=O)NCc2c(c(OC)ccc2)OCCC)cn1)C1CC1
• Canonical SMILES: CCCOc1c(cccc1OC)CNC(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H23N3O3/c1-3-9-25-17-14(5-4-6-16(17)24-2)10-22-19(23)15-11-20-18(21-12-15)13-7-8-13/h4-6,11-13H,3,7-10H2,1-2H3,(H,22,23)
• InChIKey: ZMTJKKAAOMAICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(3-methoxy-2-propoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(3-methoxy-2-propoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(3-methoxy-2-propoxybenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4598382
• LogD (pH = 7.4): 2.459844
• Log P: 2.459845
• 摩尔折射率: 95.5326 cm^3
• 极化性: 36.256874 Å^3
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.72
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 8