N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 353192
• 分子式: C18H18ClN5S
• 平均质量: 371.88702
• 单一同位素质量: 371.09714428
• SMILES: n1c(nc2c(c1NCc1sc(cc1)Cl)CCNCC2)c1cnccc1
• Canonical SMILES: Clc1ccc(s1)CNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C18H18ClN5S/c19-16-4-3-13(25-16)11-22-18-14-5-8-20-9-6-15(14)23-17(24-18)12-2-1-7-21-10-12/h1-4,7,10,20H,5-6,8-9,11H2,(H,22,23,24)
• InChIKey: RZXSSUOAOACILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-[(5-chloro-2-thienyl)methyl]-2-pyridin-3-yl-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): 0.15904164
• LogD (pH = 7.4): 1.3494866
• Log P: 3.4556913
• 摩尔折射率: 112.6858 cm^3
• 极化性: 39.07142 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 18.657978

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.42
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4