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

• ChemBase编号: 598405
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1c(nc2c(c1NCCc1c(ncs1)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1ncsc1CCNc1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C18H21N5OS/c1-12-16(25-11-21-12)6-9-20-17-13-4-7-19-8-5-14(13)22-18(23-17)15-3-2-10-24-15/h2-3,10-11,19H,4-9H2,1H3,(H,20,22,23)
• InChIKey: UMESRQZPJDNIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-[2-(4-methyl-1,3-thiazol-5-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): -0.8087486
• LogD (pH = 7.4): 0.3891526
• Log P: 2.471227
• 摩尔折射率: 110.8284 cm^3
• 极化性: 37.572437 Å^3
• 极化表面积: 75.87 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.51
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5