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

• ChemBase编号: 853806
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(ncnc1CCNCC2)NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H23N5O/c1-11-8-19-15(12(2)16(11)23-3)9-20-17-13-4-6-18-7-5-14(13)21-10-22-17/h8,10,18H,4-7,9H2,1-3H3,(H,20,21,22)
• InChIKey: OWYZPNXYVABCIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.147896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2162423
• LogD (pH = 7.4): -0.6049628
• Log P: 1.4911371
• 摩尔折射率: 92.4435 cm^3
• 极化性: 34.264 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: 1.36
• LOG S: -1.64
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 4