3-[(3R,4S)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 787382
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)N(C)C)CCCO)nc(nc2c1CCCC2)N
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H31N5O2/c1-23(2)16-9-10-24(12-13(16)6-5-11-25)18(26)17-14-7-3-4-8-15(14)21-19(20)22-17/h13,16,25H,3-12H2,1-2H3,(H2,20,21,22)/t13-,16+/m1/s1
• InChIKey: UFAVPSIYEYCHLS-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.544546
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.585652
• LogD (pH = 7.4): -1.6231691
• Log P: 0.86819685
• 摩尔折射率: 103.9251 cm^3
• 极化性: 38.850327 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.43
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5