N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 584869
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: n1c(c2c(nc1c1ncccc1)CCNCC2)NCc1n[nH]c2c1CCC2
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCc1n[nH]c2c1CCC2)c1ccccn1
• InChI: InChI=1S/C20H23N7/c1-2-9-22-17(5-1)20-24-15-8-11-21-10-7-14(15)19(25-20)23-12-18-13-4-3-6-16(13)26-27-18/h1-2,5,9,21H,3-4,6-8,10-12H2,(H,26,27)(H,23,24,25)
• InChIKey: QACGEMTXDLVLPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(pyridin-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-2-yl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.415309
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7689186
• LogD (pH = 7.4): 0.4218405
• Log P: 2.5113974
• 摩尔折射率: 117.5371 cm^3
• 极化性: 39.946903 Å^3
• 极化表面积: 91.41 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: 5
• 质子供体: 3
• Log P: 1.41
• LOG S: -2.03
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 4