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

• ChemBase编号: 440483
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1[nH]c2c(c1CNc1c3c(ncn1)CCNCC3)CCC2
• Canonical SMILES: N1CCc2c(CC1)c(ncn2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C15H20N6/c1-2-10-13(3-1)20-21-14(10)8-17-15-11-4-6-16-7-5-12(11)18-9-19-15/h9,16H,1-8H2,(H,20,21)(H,17,18,19)
• InChIKey: MYHRSRFHSLCQAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-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}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 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: 15.415994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.2676942
• LogD (pH = 7.4): -1.1666816
• Log P: 0.91560125
• 摩尔折射率: 84.6549 cm^3
• 极化性: 30.565748 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.88
• LOG S: -1.02
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3