(2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 316119
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(nc(nc2c1CCCC2)N(C)C)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1nc(nc2c1CCCC2)N(C)C)N
• InChI: InChI=1S/C16H26N6O/c1-18-15(23)13-8-10(17)9-22(13)14-11-6-4-5-7-12(11)19-16(20-14)21(2)3/h10,13H,4-9,17H2,1-3H3,(H,18,23)/t10-,13+/m1/s1
• InChIKey: IMLIFHYVYBINSS-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.408102
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3188856
• LogD (pH = 7.4): -1.1961988
• Log P: 1.123128
• 摩尔折射率: 91.9626 cm^3
• 极化性: 34.047832 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.04
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 3