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

• ChemBase编号: 401494
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(nc([nH]c1=O)N)CN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c19-18-21-15-10-23(8-7-13(15)17(25)22-18)16(24)6-5-11-9-20-14-4-2-1-3-12(11)14/h1-4,9,20H,5-8,10H2,(H3,19,21,22,25)
• InChIKey: UMBDRANUNBEPJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080931
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5891512
• LogD (pH = 7.4): 0.5968654
• Log P: 0.60502887
• 摩尔折射率: 94.5442 cm^3
• 极化性: 36.52312 Å^3
• 极化表面积: 103.58 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: 3
• Log P: 1.62
• LOG S: -3.04
• 极化表面积: 107.87 Å^2
• 可自由旋转的化学键: 3