[(3R,4R)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 378054
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)nc2c(c(n1)C)CCCC2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)c1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C20H33N5O/c1-15-18-5-3-4-6-19(18)22-20(21-15)25-12-16(17(13-25)14-26)11-24-9-7-23(2)8-10-24/h16-17,26H,3-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZJGNFYJVNCXYLZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7012599
• LogD (pH = 7.4): 0.08893306
• Log P: 1.1954712
• 摩尔折射率: 106.6677 cm^3
• 极化性: 40.394688 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.09
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4