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

• ChemBase编号: 726830
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: n1c(nc2c(c1NCCN1c3c(CC1)cccc3)CCNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCCN2CCc3c2cccc3)c2c(n1)CNCC2
• InChI: InChI=1S/C22H24N6/c1-2-6-20-16(4-1)8-12-28(20)13-11-25-22-18-7-10-24-15-19(18)26-21(27-22)17-5-3-9-23-14-17/h1-6,9,14,24H,7-8,10-13,15H2,(H,25,26,27)
• InChIKey: WKHKNGYJXLRZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.464338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52999747
• LogD (pH = 7.4): 2.2978103
• Log P: 3.0913248
• 摩尔折射率: 124.3464 cm^3
• 极化性: 42.605892 Å^3
• 极化表面积: 65.97 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: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.24
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5