4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 501139
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(nc(C(=O)N2CC(CC2)COC)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1nc(nc2c1CCCC2)N1CCCC1
• InChI: InChI=1S/C19H28N4O2/c1-25-13-14-8-11-23(12-14)18(24)17-15-6-2-3-7-16(15)20-19(21-17)22-9-4-5-10-22/h14H,2-13H2,1H3
• InChIKey: FUAOJPSTCNDHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline
• 别名: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-(1-pyrrolidinyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.271005
• LogD (pH = 7.4): 2.2711487
• Log P: 2.2711506
• 摩尔折射率: 98.7898 cm^3
• 极化性: 36.670055 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.39
• LOG S: -4.36
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3