1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 367001
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c2c(c(nc1CNC(=O)C1CN(CC1)CCOC)C)CCCC2
• Canonical SMILES: COCCN1CCC(C1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H28N4O2/c1-13-15-5-3-4-6-16(15)21-17(20-13)11-19-18(23)14-7-8-22(12-14)9-10-24-2/h14H,3-12H2,1-2H3,(H,19,23)
• InChIKey: PEGWWOGFMUUTGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.288092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2558882
• LogD (pH = 7.4): -0.63171995
• Log P: 1.0534337
• 摩尔折射率: 93.8149 cm^3
• 极化性: 36.062557 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6