(2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 602535
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c2c(c(nc1CNC(=O)[C@H]1NC[C@@H](C1)N)C)CCCC2
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C15H23N5O/c1-9-11-4-2-3-5-12(11)20-14(19-9)8-18-15(21)13-6-10(16)7-17-13/h10,13,17H,2-8,16H2,1H3,(H,18,21)/t10-,13+/m1/s1
• InChIKey: TYALAZKMHKDNQO-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.902104
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.7266817
• LogD (pH = 7.4): -2.4659872
• Log P: -0.15901579
• 摩尔折射率: 80.1961 cm^3
• 极化性: 31.36931 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -2.57
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 3