1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 583770
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(nc(nc1CN(C(=O)CCc1c[nH]c3c1cccc3)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-14-23-19-13-26(11-10-17(19)21(24-14)25(2)3)20(27)9-8-15-12-22-18-7-5-4-6-16(15)18/h4-7,12,22H,8-11,13H2,1-3H3
• InChIKey: CZHONUIRWWFPNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: 7-[3-(1H-indol-3-yl)propanoyl]-N,N,2-trimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9705951
• LogD (pH = 7.4): 3.16203
• Log P: 3.165113
• 摩尔折射率: 108.0995 cm^3
• 极化性: 41.44875 Å^3
• 极化表面积: 65.12 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.91
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4