[(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 854794
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: N1(C(=O)c2nc(nc3c2CCCC3)N)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C19H31N5O3/c1-23(7-8-27-2)9-13-10-24(11-14(13)12-25)18(26)17-15-5-3-4-6-16(15)21-19(20)22-17/h13-14,25H,3-12H2,1-2H3,(H2,20,21,22)/t13-,14-/m1/s1
• InChIKey: XVPWNNXIZJHCGN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.403732
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2516923
• LogD (pH = 7.4): -1.6298286
• Log P: -0.08312119
• 摩尔折射率: 105.8412 cm^3
• 极化性: 39.56663 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.37
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7