N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 715803
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(nc(nc2c1CCN(CC2)C)NC1CC1)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)c1nc(NC2CC2)nc2c1CCN(CC2)C
• InChI: InChI=1S/C18H29N5O/c1-22-8-6-15-16(7-9-22)20-18(19-14-3-4-14)21-17(15)23-10-5-13(11-23)12-24-2/h13-14H,3-12H2,1-2H3,(H,19,20,21)
• InChIKey: HCIUEFIXSNNXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: N-cyclopropyl-4-[3-(methoxymethyl)pyrrolidin-1-yl]-7-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.063232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0896161
• LogD (pH = 7.4): 0.89313835
• Log P: 1.6879103
• 摩尔折射率: 99.4386 cm^3
• 极化性: 36.472836 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 0.54
• LOG S: -1.07
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5