7-cyclopropanecarbonyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 682473
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCN2c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCN1CCc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H25N5O/c27-21(16-5-6-16)26-11-8-17-18(13-26)23-14-24-20(17)22-9-12-25-10-7-15-3-1-2-4-19(15)25/h1-4,14,16H,5-13H2,(H,22,23,24)
• InChIKey: WNXUTDCLPFFULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-[2-(2,3-dihydroindol-1-yl)ethyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.09761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1086524
• LogD (pH = 7.4): 2.1357183
• Log P: 2.1360722
• 摩尔折射率: 108.0573 cm^3
• 极化性: 39.605 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5