7-cyclopropanecarbonyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 348598
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2n3c(nc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1cnc2n1cccc2)C1CC1
• InChI: InChI=1S/C19H20N6O/c26-19(13-4-5-13)24-8-6-15-16(11-24)22-12-23-18(15)21-10-14-9-20-17-3-1-2-7-25(14)17/h1-3,7,9,12-13H,4-6,8,10-11H2,(H,21,22,23)
• InChIKey: JDYISYWTSSKMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopropanecarbonyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 7-cyclopropanecarbonyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(cyclopropylcarbonyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.217197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04452026
• LogD (pH = 7.4): 0.5911507
• Log P: 0.6171967
• 摩尔折射率: 100.5986 cm^3
• 极化性: 36.711433 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.57
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4