N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 635050
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2n[nH]c3c2CCCCC3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1n[nH]c2c1CCCCC2)C1CC1
• InChI: InChI=1S/C20H26N6O/c27-20(13-6-7-13)26-9-8-15-18(11-26)22-12-23-19(15)21-10-17-14-4-2-1-3-5-16(14)24-25-17/h12-13H,1-11H2,(H,24,25)(H,21,22,23)
• InChIKey: FPVPHAIYDVROMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9361295
• LogD (pH = 7.4): 1.9571891
• Log P: 1.9574643
• 摩尔折射率: 106.1226 cm^3
• 极化性: 38.88901 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 2.19
• LOG S: -3.74
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4