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

• ChemBase编号: 831994
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(c2c(nc1CC1CC1)CCNCC2)NCCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C19H28N6/c1-25-13-15(12-22-25)3-2-8-21-19-16-6-9-20-10-7-17(16)23-18(24-19)11-14-4-5-14/h12-14,20H,2-11H2,1H3,(H,21,23,24)
• InChIKey: WRQVRRLQKVFNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-[3-(1-methylpyrazol-4-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): -1.0287974
• LogD (pH = 7.4): 0.18662421
• Log P: 2.313326
• 摩尔折射率: 113.4351 cm^3
• 极化性: 37.851467 Å^3
• 极化表面积: 67.66 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: 1.82
• LOG S: -2.23
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 7