3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 494378
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc2c1CCCC2)N)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C19H24N6O2/c1-3-25-10-15-13(18(25)26)8-11(17(22-15)27-2)9-21-16-12-6-4-5-7-14(12)23-19(20)24-16/h8H,3-7,9-10H2,1-2H3,(H3,20,21,23,24)
• InChIKey: YZSKYRIZMMLHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-6-ethyl-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-6-ethyl-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]methyl}-6-ethyl-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.011257
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0048291907
• LogD (pH = 7.4): 1.3119164
• Log P: 1.7240878
• 摩尔折射率: 105.8196 cm^3
• 极化性: 38.014675 Å^3
• 极化表面积: 106.26 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: 2.41
• LOG S: -3.63
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 5