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

• ChemBase编号: 456038
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1(c(ncc1)C)CC1(CC1)CNc1c2c(ncn1)CCNCC2
• Canonical SMILES: Cc1nccn1CC1(CC1)CNc1ncnc2c1CCNCC2
• InChI: InChI=1S/C17H24N6/c1-13-19-8-9-23(13)11-17(4-5-17)10-20-16-14-2-6-18-7-3-15(14)21-12-22-16/h8-9,12,18H,2-7,10-11H2,1H3,(H,20,21,22)
• InChIKey: BPGOQJGTTYABGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-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): -3.5652444
• LogD (pH = 7.4): -1.6954622
• Log P: 0.6315937
• 摩尔折射率: 92.1681 cm^3
• 极化性: 34.25366 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.07
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5