N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 779058
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: n1c(nc2c(c1NCCc1nc3c(s1)CCC3)CCNCC2)C1CC1
• Canonical SMILES: N1CCc2c(CC1)c(NCCc1sc3c(n1)CCC3)nc(n2)C1CC1
• InChI: InChI=1S/C19H25N5S/c1-2-15-16(3-1)25-17(22-15)8-11-21-19-13-6-9-20-10-7-14(13)23-18(24-19)12-4-5-12/h12,20H,1-11H2,(H,21,23,24)
• InChIKey: FBVFVVYUOSKQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25030854
• LogD (pH = 7.4): 0.9548621
• Log P: 3.0785606
• 摩尔折射率: 102.2309 cm^3
• 极化性: 38.009624 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5