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

• ChemBase编号: 416560
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nc(cc1C)C)OC)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: COc1nc(C)cc(c1CNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11-8-12(2)22-17(23-3)14(11)9-19-16-13-4-6-18-7-5-15(13)20-10-21-16/h8,10,18H,4-7,9H2,1-3H3,(H,19,20,21)
• InChIKey: FSYIZILAFMSGHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.061497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5879931
• LogD (pH = 7.4): -0.46090034
• Log P: 1.6220716
• 摩尔折射率: 92.8295 cm^3
• 极化性: 34.266365 Å^3
• 极化表面积: 71.96 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: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.92
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4