2-cyclopropyl-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 489011
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc2c(c1NCc1n(cnn1)CCCOC)CCNCC2)C1CC1
• Canonical SMILES: COCCCn1cnnc1CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C18H27N7O/c1-26-10-2-9-25-12-21-24-16(25)11-20-18-14-5-7-19-8-6-15(14)22-17(23-18)13-3-4-13/h12-13,19H,2-11H2,1H3,(H,20,22,23)
• InChIKey: PYGRQIJACAIORY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-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: 17.359295
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1457021
• LogD (pH = 7.4): -1.9487381
• Log P: 0.17304455
• 摩尔折射率: 103.9042 cm^3
• 极化性: 37.76942 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.01
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 8