5-(2-{[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 436234
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: n1c(nc2c(c1NCCc1sc(nn1)N)CCNCC2)c1occc1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C16H19N7OS/c17-16-23-22-13(25-16)5-8-19-14-10-3-6-18-7-4-11(10)20-15(21-14)12-2-1-9-24-12/h1-2,9,18H,3-8H2,(H2,17,23)(H,19,20,21)
• InChIKey: YEPSGTMKPYGDHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973695
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.2167604
• LogD (pH = 7.4): -1.0204812
• Log P: 1.0615597
• 摩尔折射率: 109.9103 cm^3
• 极化性: 36.123474 Å^3
• 极化表面积: 114.78 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: 6
• 质子供体: 3
• Log P: -0.31
• LOG S: -1.84
• 极化表面积: 114.78 Å^2
• 可自由旋转的化学键: 5