2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 832371
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1c(N2C[C@@H]([C@H](C2)NC(=O)CN)C2CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: NCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C19H30N6O/c1-24(2)19-22-15-6-4-3-5-13(15)18(23-19)25-10-14(12-7-8-12)16(11-25)21-17(26)9-20/h12,14,16H,3-11,20H2,1-2H3,(H,21,26)/t14-,16+/m1/s1
• InChIKey: DCGDYECQTXJSRX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-amino-N-[(3R,4S)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]pyrrolidin-3-yl]acetamide
• 别名: N~1~-{(3R*,4S*)-4-cyclopropyl-1-[2-(dimethylamino)-5,6,7,8-tetrahydro-4-quinazolinyl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 15.229365
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3471794
• LogD (pH = 7.4): 0.6381602
• Log P: 1.6583571
• 摩尔折射率: 103.9811 cm^3
• 极化性: 38.83834 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.27
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5