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

• ChemBase编号: 748104
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: n1c(N2C[C@H]([C@H](C2)CO)CN(CCOC)C)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)c1nc(nc2c1CCCC2)N(C)C)C
• InChI: InChI=1S/C20H35N5O2/c1-23(2)20-21-18-8-6-5-7-17(18)19(22-20)25-12-15(16(13-25)14-26)11-24(3)9-10-27-4/h15-16,26H,5-14H2,1-4H3/t15-,16-/m1/s1
• InChIKey: AOPJAQLJQYRKIR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417404
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8658073
• LogD (pH = 7.4): 0.014698118
• Log P: 1.8725072
• 摩尔折射率: 111.8117 cm^3
• 极化性: 41.508545 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.0
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 8