4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 557735
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(nc(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c2c(n1)CCCC2)N1CCCC1
• Canonical SMILES: O=C(c1nc(nc2c1CCCC2)N1CCCC1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H31N5O3/c31-24(23-19-5-1-2-6-20(19)26-25(27-23)30-9-3-4-10-30)29-13-11-28(12-14-29)16-18-7-8-21-22(15-18)33-17-32-21/h7-8,15H,1-6,9-14,16-17H2
• InChIKey: RMTZLHAZEPATRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7988946
• LogD (pH = 7.4): 3.4287257
• Log P: 3.447202
• 摩尔折射率: 126.6257 cm^3
• 极化性: 47.715637 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.74
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4