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

• ChemBase编号: 629502
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: n1c(c2c(nc1CC1CC1)CCNCC2)NCCCc1cnccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCCc1cccnc1)CC1CC1
• InChI: InChI=1S/C20H27N5/c1-3-16(14-22-9-1)4-2-10-23-20-17-7-11-21-12-8-18(17)24-19(25-20)13-15-5-6-15/h1,3,9,14-15,21H,2,4-8,10-13H2,(H,23,24,25)
• InChIKey: UPOMOUIUWUDQPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88921005
• LogD (pH = 7.4): 0.60457176
• Log P: 2.736832
• 摩尔折射率: 102.3748 cm^3
• 极化性: 38.388477 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.38
• LOG S: -1.39
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7