2-cyclopropyl-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 838035
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-13-17(12-21-19(23-13)15-6-7-15)20(24)22-11-14-8-9-25-18-5-3-2-4-16(18)10-14/h2-5,12,14-15H,6-11H2,1H3,(H,22,24)
• InChIKey: GZPLWQFALTUMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6210868
• LogD (pH = 7.4): 2.6211822
• Log P: 2.6211839
• 摩尔折射率: 96.4843 cm^3
• 极化性: 36.606907 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.99
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4