N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 793991
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1c2[nH]ccc2ccc1NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(CNc2ccc3c(n2)[nH]cc3)nc2c1CCCC2
• InChI: InChI=1S/C17H19N5/c1-11-13-4-2-3-5-14(13)21-16(20-11)10-19-15-7-6-12-8-9-18-17(12)22-15/h6-9H,2-5,10H2,1H3,(H2,18,19,22)
• InChIKey: INZXWKBLQIVGIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 15.50375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5198941
• LogD (pH = 7.4): 3.1422806
• Log P: 3.1613035
• 摩尔折射率: 87.885 cm^3
• 极化性: 33.002438 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -3.83
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 3