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

• ChemBase编号: 495920
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nc(CC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C18H26N6/c1-12-10-20-17(21-12)11-24(2)18-14-5-7-19-8-6-15(14)22-16(23-18)9-13-3-4-13/h10,13,19H,3-9,11H2,1-2H3,(H,20,21)
• InChIKey: ADKVYJNCDRHJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-methyl-N-[(4-methyl-1H-imidazol-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: 14.000627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8310091
• LogD (pH = 7.4): -0.0063540502
• Log P: 2.1330392
• 摩尔折射率: 96.2838 cm^3
• 极化性: 36.096283 Å^3
• 极化表面积: 69.73 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: 0.92
• LOG S: -1.36
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 5