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

• ChemBase编号: 517591
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(nc2c1CCNCC2)CC1CC1)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(CC2CC2)nc2c1CCNCC2
• InChI: InChI=1S/C20H27N5O/c1-14(26-16-3-2-8-22-13-16)12-23-20-17-6-9-21-10-7-18(17)24-19(25-20)11-15-4-5-15/h2-3,8,13-15,21H,4-7,9-12H2,1H3,(H,23,24,25)
• InChIKey: RZJXTTRWAJVTCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.75
• 极化表面积: 71.96 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.616886
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0820758
• LogD (pH = 7.4): 0.19858141
• Log P: 2.3255901
• 摩尔折射率: 103.3772 cm^3
• 极化性: 39.139385 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 7