1-[2-(dimethylamino)ethyl]-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 457118
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)CC(C(=O)NCc2nc3c(c(n2)C)CCCC3)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C19H29N5O2/c1-13-15-6-4-5-7-16(15)22-17(21-13)11-20-19(26)14-10-18(25)24(12-14)9-8-23(2)3/h14H,4-12H2,1-3H3,(H,20,26)
• InChIKey: WCTWLWPMHPXDEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.590244
• LogD (pH = 7.4): -0.80738026
• Log P: 0.29242072
• 摩尔折射率: 100.416 cm^3
• 极化性: 38.42963 Å^3
• 极化表面积: 78.43 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: 1.72
• LOG S: -3.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6