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

• ChemBase编号: 650910
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: n1c(c2c(nc1c1ccncc1)CCNCC2)NCc1cscc1
• Canonical SMILES: n1ccc(cc1)c1nc(NCc2cscc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H19N5S/c1-6-19-7-2-14(1)17-22-16-4-9-20-8-3-15(16)18(23-17)21-11-13-5-10-24-12-13/h1-2,5-7,10,12,20H,3-4,8-9,11H2,(H,21,22,23)
• InChIKey: BJLSUWCQWLUJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-4-yl)-N-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-yl-N-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.31093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.58047074
• LogD (pH = 7.4): 0.6046712
• Log P: 2.716428
• 摩尔折射率: 108.937 cm^3
• 极化性: 37.140656 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.52
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4