2-(pyridin-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 643745
• 分子式: C17H21N9
• 平均质量: 351.40894
• 单一同位素质量: 351.19199172
• SMILES: n1c(nc2c(c1NCCCc1nnn[nH]1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCc1nnn[nH]1)c1ccncc1
• InChI: InChI=1S/C17H21N9/c1(2-15-23-25-26-24-15)7-20-17-13-5-10-19-11-6-14(13)21-16(22-17)12-3-8-18-9-4-12/h3-4,8-9,19H,1-2,5-7,10-11H2,(H,20,21,22)(H,23,24,25,26)
• InChIKey: UQHXIARQEZGQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-4-yl)-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-yl-N-[3-(1H-tetrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 5.1004915
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.0456227
• LogD (pH = 7.4): -0.90016514
• Log P: -0.90496254
• 摩尔折射率: 112.8732 cm^3
• 极化性: 37.172592 Å^3
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.78
• LOG S: -1.4
• 极化表面积: 117.19 Å^2
• 可自由旋转的化学键: 6