2-(morpholin-4-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 605817
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OCC2)cccc3)cn1)N1CCOCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O3/c25-19(17-13-22-20(23-14-17)24-6-9-26-10-7-24)21-12-15-5-8-27-18-4-2-1-3-16(18)11-15/h1-4,13-15H,5-12H2,(H,21,25)
• InChIKey: QPTIZLIMEQPJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695162
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8838016
• LogD (pH = 7.4): 1.8838521
• Log P: 1.883853
• 摩尔折射率: 103.3183 cm^3
• 极化性: 38.613518 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4