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

• ChemBase编号: 758595
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCC3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)c(NCc1n[nH]c3c1CCC3)nc(n2)C1CC1
• InChI: InChI=1S/C18H24N6/c1-2-12-15(3-1)23-24-16(12)10-20-18-13-6-8-19-9-7-14(13)21-17(22-18)11-4-5-11/h11,19H,1-10H2,(H,23,24)(H,20,21,22)
• InChIKey: GDGZDQGDYIBSLH-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-cyclopropyl-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-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-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: 15.416372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0898625
• LogD (pH = 7.4): 0.10779444
• Log P: 2.229909
• 摩尔折射率: 96.6785 cm^3
• 极化性: 35.281593 Å^3
• 极化表面积: 78.52 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: 3
• Log P: 1.53
• LOG S: -1.86
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4