2-[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 666744
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c1(C(=O)N2CC(CN(CC(=O)O)CC2)O)nc(nc2c1CCCC2)N
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nc(N)nc2c1CCCC2)CC(=O)O
• InChI: InChI=1S/C16H23N5O4/c17-16-18-12-4-2-1-3-11(12)14(19-16)15(25)21-6-5-20(9-13(23)24)7-10(22)8-21/h10,22H,1-9H2,(H,23,24)(H2,17,18,19)
• InChIKey: QNRLIZUWCDXHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• IUPAC传统名: [4-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]acetic acid
• 别名: {4-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-6-hydroxy-1,4-diazepan-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 0.34976918
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1215959
• LogD (pH = 7.4): -3.220868
• Log P: -3.1220233
• 摩尔折射率: 91.0241 cm^3
• 极化性: 33.95764 Å^3
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.11
• LOG S: -5.22
• 极化表面积: 132.88 Å^2
• 可自由旋转的化学键: 3