2-amino-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

• ChemBase编号: 682512
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)c1nc(nc2c1CCCC2)N)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C20H23N5O/c1-12-13-7-3-5-9-15(13)22-17(12)11-25(2)19(26)18-14-8-4-6-10-16(14)23-20(21)24-18/h3,5,7,9,22H,4,6,8,10-11H2,1-2H3,(H2,21,23,24)
• InChIKey: DMDDMOKOZGZJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• IUPAC传统名: 2-amino-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide
• 别名: 2-amino-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.52728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1659238
• LogD (pH = 7.4): 3.1662617
• Log P: 3.166266
• 摩尔折射率: 103.5447 cm^3
• 极化性: 39.242508 Å^3
• 极化表面积: 87.9 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: 2.97
• LOG S: -4.28
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3