5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 658502
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: n1(c(=O)c2c(nc1)cccc2C)C[C@@H]1NCCC1
• Canonical SMILES: Cc1cccc2c1c(=O)n(cn2)C[C@H]1CCCN1
• InChI: InChI=1S/C14H17N3O/c1-10-4-2-6-12-13(10)14(18)17(9-16-12)8-11-5-3-7-15-11/h2,4,6,9,11,15H,3,5,7-8H2,1H3/t11-/m1/s1
• InChIKey: OGIGQWSSIQGXFK-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4-one
• 别名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6675256
• LogD (pH = 7.4): -1.1616024
• Log P: 1.5630003
• 摩尔折射率: 72.7729 cm^3
• 极化性: 26.74869 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.1
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2